Chemoinformaics analysis of 3-[(3s,5r,8r,9s,10s,13r,14s,16s,17r)-14,16-dihydroxy-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one
Molecular Weight | 552.661 | nRot | 4 |
Heavy Atom Molecular Weight | 508.309 | nRig | 31 |
Exact Molecular Weight | 552.293 | nRing | 6 |
Solubility: LogS | -2.729 | nHRing | 2 |
Solubility: LogP | 0.526 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 85.7889 |
nHD | 6 | BPOL | 50.2171 |
QED | 0.271 |
Synth | 5.32 |
Natural Product Likeliness | 2.627 |
NR-PPAR-gamma | 0.2 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.055 |
HIA | 0.972 |
CACO-2 | -5.795 |
MDCK | 0.000103656 |
BBB | 0.138 |
PPB | 0.900446 |
VDSS | 0.714 |
FU | 0.128045 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.254 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.393 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.432 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.2 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.072 |
CL | 4.378 |
T12 | 0.117 |
hERG | 0.068 |
Ames | 0.061 |
ROA | 0.975 |
SkinSen | 0.037 |
Carcinogencity | 0.06 |
EI | 0.004 |
Respiratory | 0.489 |
NR-Aromatase | 0.876 |
Antiviral | Yes |
Prediction | 0.669595 |