alvaMoleculeを用いて計算可能な分子記述子と物理化学特性の全リスト
(※alvaMolecule version 2.0.6）
Constitutional indices
| No. |
Name |
Description |
| 1 |
MW |
molecular weight |
| 2 |
GD |
graph density |
| 3 |
nAT |
number of atoms |
| 4 |
nSK |
number of non-H atoms |
| 5 |
nBT |
number of bonds |
| 6 |
nBO |
number of non-H bonds |
| 7 |
RBN |
number of rotatable bonds |
| 8 |
nDB |
number of double bonds |
| 9 |
nTB |
number of triple bonds |
| 10 |
nAB |
number of aromatic bonds |
| 11 |
nH |
number of Hydrogen atoms |
| 12 |
nC |
number of Carbon atoms |
| 13 |
nN |
number of Nitrogen atoms |
| 14 |
nO |
number of Oxygen atoms |
| 15 |
nP |
number of Phosphorous atoms |
| 16 |
nS |
number of Sulfur atoms |
| 17 |
nF |
number of Fluorine atoms |
| 18 |
nCL |
number of Chlorine atoms |
| 19 |
nBR |
number of Bromine atoms |
| 20 |
nI |
number of Iodine atoms |
| 21 |
nB |
number of Boron atoms |
| 22 |
nHM |
number of heavy atoms |
| 23 |
nHet |
number of heteroatoms |
| 24 |
nX |
number of halogen atoms |
| 25 |
H% |
percentage of H atoms |
| 26 |
C% |
percentage of C atoms |
| 27 |
N% |
percentage of N atoms |
| 28 |
O% |
percentage of O atoms |
| 29 |
X% |
percentage of halogen atoms |
| 30 |
nStructures |
number of disconnected structures |
| 31 |
totalcharge |
total charge |
Ring descriptors
| No. |
Name |
Description |
| 32 |
nCIC |
number of rings (cyclomatic number) |
| 33 |
nCIR |
number of circuits |
| 34 |
TRS |
total ring size |
| 35 |
Rbrid |
ring bridge count |
| 36 |
NRS |
number of ring systems |
| 37 |
nR03 |
number of 3-membered rings |
| 38 |
nR04 |
number of 4-membered rings |
| 39 |
nR05 |
number of 5-membered rings |
| 40 |
nR06 |
number of 6-membered rings |
| 41 |
nR07 |
number of 7-membered rings |
| 42 |
nR08 |
number of 8-membered rings |
| 43 |
nR09 |
number of 9-membered rings |
| 44 |
nR10 |
number of 10-membered rings |
| 45 |
nR11 |
number of 11-membered rings |
| 46 |
nR12 |
number of 12-membered rings |
Molecular properties
| No. |
Name |
Description |
| 47 |
Hy |
hydrophilic factor |
| 48 |
AMR |
Ghose-Crippen molar refractivity |
| 49 |
TPSA(NO) |
topological polar surface area using N,O polar contributions |
| 50 |
TPSA(Tot) |
topological polar surface area using N,O,S,P polar contributions |
| 51 |
MLOGP |
Moriguchi octanol-water partition coeff. (logP) |
| 52 |
ALOGP |
Ghose-Crippen octanol-water partition coeff. (logP) |
| 53 |
SAtot |
total surface area from P_VSA-like descriptors |
| 54 |
SAacc |
surface area of acceptor atoms from P_VSA-like descriptors |
| 55 |
SAdon |
surface area of donor atoms from P_VSA-like descriptors |
| 56 |
Vx |
McGowan volume |
| 57 |
VvdwMG |
van der Waals volume from McGowan volume |
| 58 |
VvdwZAZ |
van der Waals volume from Zhao-Abraham-Zissimos equation |
| 59 |
BLTF96 |
Verhaar Fish base-line toxicity from MLOGP (mmol/l) |
| 60 |
BLTD48 |
Verhaar Daphnia base-line toxicity from MLOGP (mmol/l) |
| 61 |
BLTA96 |
Verhaar Algae base-line toxicity from MLOGP (mmol/l) |
Drug-like indices
| No. |
Name |
Description |
| 62 |
Ro5 |
Lipinski Rule of 5 |
| 63 |
DLS_01 |
modified drug-like score from Lipinski (4 rules) |
| 64 |
DLS_02 |
modified drug-like score from Oprea et al. (6 rules) |
| 65 |
DLS_03 |
modified drug-like score from Walters et al. (6 rules) |
| 66 |
DLS_04 |
modified drug-like score from Chen et al. (7 rules) |
| 67 |
DLS_05 |
modified drug-like score from Zheng et al. (2 rules) |
| 68 |
DLS_06 |
modified drug-like score from Rishton (6 rules) |
| 69 |
DLS_07 |
modified drug-like score from Veber et al. (2 rules) |
| 70 |
DLS_cons |
DRAGON consensus drug-like score |
| 71 |
LLS_01 |
modified lead-like score from Congreve et al. (6 rules) |
| 72 |
LLS_02 |
modified lead-like score from Monge et al. (8 rules) |
| 73 |
CMC-80 |
Ghose-Viswanadhan-Wendoloski CMC drug-like index at 80% |
| 74 |
CMC-50 |
Ghose-Viswanadhan-Wendoloski CMC drug-like index at 50% |
| 75 |
Inflammat-80 |
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80% |
| 76 |
Inflammat-50 |
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50% |
| 77 |
Depressant-80 |
Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80% |
| 78 |
Depressant-50 |
Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50% |
| 79 |
Psychotic-80 |
Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80% |
| 80 |
Psychotic-50 |
Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50% |
| 81 |
Hypertens-80 |
Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80% |
| 82 |
Hypertens-50 |
Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50% |
| 83 |
Hypnotic-80 |
Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80% |
| 84 |
Hypnotic-50 |
Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50% |
| 85 |
Neoplastic-80 |
Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80% |
| 86 |
Neoplastic-50 |
Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50% |
| 87 |
Infective-80 |
Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80% |
| 88 |
Infective-50 |
Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50% |
