Chemoinformaics analysis of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-[(2R,3R,6R)-2,3,7-TRIHYDROXY-6-METHYLHEPTAN-2-YL]-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE
Molecular Weight | 480.642 | nRot | 6 |
Heavy Atom Molecular Weight | 436.29 | nRig | 24 |
Exact Molecular Weight | 480.309 | nRing | 4 |
Solubility: LogS | -2.22 | nHRing | 0 |
Solubility: LogP | 1.437 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 80.0429 |
nHD | 6 | BPOL | 45.0091 |
QED | 0.286 |
Synth | 5.581 |
Natural Product Likeliness | 1.913 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.396 |
HIA | 0.644 |
CACO-2 | -5.484 |
MDCK | 0.000122603 |
BBB | 0.17 |
PPB | 0.455858 |
VDSS | 2.041 |
FU | 0.56121 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.08 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.73 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.588 |
CL | 2.374 |
T12 | 0.618 |
hERG | 0.01 |
Ames | 0.048 |
ROA | 0.961 |
SkinSen | 0.04 |
Carcinogencity | 0.937 |
EI | 0.007 |
Respiratory | 0.89 |
NR-Aromatase | 0.562 |
Antiviral | Yes |
Prediction | 0.67581 |