Chemoinformaics analysis of [(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,8,14,17-TETRAHYDROXY-17-(1-HYDROXYETHYL)-10,13-DIMETHYL-1,2,3,4,5,6,7,9,11,12,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-12-YL] BENZOATE
Molecular Weight | 488.621 | nRot | 3 |
Heavy Atom Molecular Weight | 448.301 | nRig | 37 |
Exact Molecular Weight | 488.277 | nRing | 5 |
Solubility: LogS | -3.648 | nHRing | 0 |
Solubility: LogP | 4.413 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 79.0457 |
nHD | 5 | BPOL | 42.7323 |
QED | 0.485 |
Synth | 5.442 |
Natural Product Likeliness | 0.79 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.966 |
HIA | 0.073 |
CACO-2 | -5.041 |
MDCK | 0.0000288 |
BBB | 0.162 |
PPB | 0.682446 |
VDSS | 3.033 |
FU | 0.304005 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.056 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.982 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.116 |
CYP2d6-inh | 0.989 |
CYP2d6-sub | 0.872 |
CYP3a4-inh | 0.589 |
CYP3a4-sub | 0.945 |
CL | 10.5 |
T12 | 0.01 |
hERG | 0.977 |
Ames | 0.022 |
ROA | 0.132 |
SkinSen | 0.187 |
Carcinogencity | 0.115 |
EI | 0.003 |
Respiratory | 0.474 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.802509 |