Chemoinformaics analysis of [(3R,3AS,4S,8AR)-3-HYDROXY-6,8A-DIMETHYL-3-PROPAN-2-YL-1,2,3A,4,5,8-HEXAHYDROAZULEN-4-YL] 4-HYDROXYBENZOATE
Molecular Weight | 358.478 | nRot | 3 |
Heavy Atom Molecular Weight | 328.238 | nRig | 18 |
Exact Molecular Weight | 358.214 | nRing | 3 |
Solubility: LogS | -4.207 | nHRing | 0 |
Solubility: LogP | 4.939 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 59.9518 |
nHD | 2 | BPOL | 32.7002 |
QED | 0.618 |
Synth | 4.026 |
Natural Product Likeliness | 2.444 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.571 |
MDCK | 0.0000214 |
BBB | 0.244 |
PPB | 0.978156 |
VDSS | 1.662 |
FU | 0.0232041 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.538 |
CYP2c19-sub | 0.738 |
CYP2c9-inh | 0.397 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.417 |
CYP2d6-sub | 0.287 |
CYP3a4-inh | 0.481 |
CYP3a4-sub | 0.274 |
CL | 18.528 |
T12 | 0.292 |
hERG | 0.01 |
Ames | 0.01 |
ROA | 0.194 |
SkinSen | 0.253 |
Carcinogencity | 0.359 |
EI | 0.128 |
Respiratory | 0.024 |
NR-Aromatase | 0.711 |
Antiviral | Yes |
Prediction | 0.557611 |