Chemoinformaics analysis of (8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-HYDROXY-5,6-DIMETHYLHEPTAN-2-YL]-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
Molecular Weight | 418.706 | nRot | 5 |
Heavy Atom Molecular Weight | 368.306 | nRig | 27 |
Exact Molecular Weight | 418.381 | nRing | 4 |
Solubility: LogS | -4.651 | nHRing | 0 |
Solubility: LogP | 2.377 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | 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 | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 81.7037 |
nHD | 2 | BPOL | 50.1604 |
QED | 0.514 |
Synth | 5.799 |
Natural Product Likeliness | 3.126 |
NR-PPAR-gamma | 0.433 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.003 |
HIA | 0.013 |
CACO-2 | -5.227 |
MDCK | 0.0000349 |
BBB | 0.301 |
PPB | 0.628542 |
VDSS | 0.617 |
FU | 0.37394 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.806 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.859 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.758 |
CYP3a4-sub | 0.695 |
CL | 12.679 |
T12 | 0.191 |
hERG | 0.006 |
Ames | 0.127 |
ROA | 0.946 |
SkinSen | 0.023 |
Carcinogencity | 0.842 |
EI | 0.065 |
Respiratory | 0.041 |
NR-Aromatase | 0.833 |
Antiviral | No |
Prediction | 0.724847 |