Chemoinformaics analysis of (8s,9s,10r,13s,14s,17r)-10,13-dimethyl-17-[(1r)-1-[(3s)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Weight | 395.631 | nRot | 2 |
Heavy Atom Molecular Weight | 354.303 | nRig | 27 |
Exact Molecular Weight | 395.319 | nRing | 5 |
Solubility: LogS | -6.285 | nHRing | 1 |
Solubility: LogP | 6.26 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 74.3305 |
nHD | 0 | BPOL | 43.1395 |
QED | 0.482 |
Synth | 4.848 |
Natural Product Likeliness | 2.631 |
NR-PPAR-gamma | 0.759 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.818 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.903 |
MDCK | 0.00000998 |
BBB | 0.966 |
PPB | 0.97132 |
VDSS | 1.668 |
FU | 0.0151515 |
CYP1A2-inh | 0.082 |
CYP1A2-sub | 0.573 |
CYP2c19-inh | 0.15 |
CYP2c19-sub | 0.889 |
CYP2c9-inh | 0.249 |
CYP2c9-sub | 0.227 |
CYP2d6-inh | 0.202 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.513 |
CYP3a4-sub | 0.599 |
CL | 16.462 |
T12 | 0.05 |
hERG | 0.045 |
Ames | 0.024 |
ROA | 0.158 |
SkinSen | 0.042 |
Carcinogencity | 0.462 |
EI | 0.011 |
Respiratory | 0.959 |
NR-Aromatase | 0.055 |
Antiviral | No |
Prediction | 0.627987 |