Chemoinformaics analysis of Benzoic acid, 2-(methylamino)-, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
Molecular Weight | 539.625 | nRot | 5 |
Heavy Atom Molecular Weight | 502.329 | nRig | 27 |
Exact Molecular Weight | 539.252 | nRing | 5 |
Solubility: LogS | -4.235 | nHRing | 0 |
Solubility: LogP | 2.967 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 82.2873 |
nHD | 4 | BPOL | 43.7647 |
QED | 0.327 |
Synth | 5.183 |
Natural Product Likeliness | 2.36 |
NR-PPAR-gamma | 0.076 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.717 |
Pgp-sub | 0.555 |
HIA | 0.707 |
CACO-2 | -5.316 |
MDCK | 0.000083 |
BBB | 0.172 |
PPB | 0.46463 |
VDSS | 1.205 |
FU | 0.407044 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.248 |
CYP2c9-inh | 0.567 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.799 |
CYP3a4-sub | 0.226 |
CL | 3.653 |
T12 | 0.654 |
hERG | 0.495 |
Ames | 0.019 |
ROA | 0.807 |
SkinSen | 0.217 |
Carcinogencity | 0.031 |
EI | 0.011 |
Respiratory | 0.966 |
NR-Aromatase | 0.127 |
Antiviral | Yes |
Prediction | 0.831254 |