Chemoinformaics analysis of (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-TETRAHYDROXY-10,13-DIMETHYL-17-[(2R,3R)-2,3,6-TRIHYDROXY-6-METHYLHEPTAN-2-YL]-1,2,3,4,9,11,12,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-6-ONE
Molecular Weight | 496.641 | nRot | 5 |
Heavy Atom Molecular Weight | 452.289 | nRig | 21 |
Exact Molecular Weight | 496.304 | nRing | 4 |
Solubility: LogS | -2.563 | nHRing | 0 |
Solubility: LogP | 0.904 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | 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 | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 80.8449 |
nHD | 7 | BPOL | 45.0091 |
QED | 0.279 |
Synth | 5.428 |
Natural Product Likeliness | 2.759 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.098 |
HIA | 0.909 |
CACO-2 | -5.311 |
MDCK | 0.00000839 |
BBB | 0.919 |
PPB | 0.75411 |
VDSS | 0.761 |
FU | 0.163382 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.573 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.774 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.318 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.912 |
CL | 2.127 |
T12 | 0.207 |
hERG | 0.029 |
Ames | 0.119 |
ROA | 0.375 |
SkinSen | 0.016 |
Carcinogencity | 0.014 |
EI | 0.008 |
Respiratory | 0.846 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.645388 |