Chemoinformaics analysis of [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-ACETYL-12-ACETYLOXY-3,14-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-11-YL] 3-METHYLBUTANOATE
Molecular Weight | 490.637 | nRot | 5 |
Heavy Atom Molecular Weight | 448.301 | nRig | 0 |
Exact Molecular Weight | 490.293 | nRing | 4 |
Solubility: LogS | -3.122 | nHRing | 0 |
Solubility: LogP | 2.659 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | 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 | 80.3793 |
nHD | 2 | BPOL | 48.2107 |
QED | 0.535 |
Synth | 2.928 |
Natural Product Likeliness | -0.113 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.006 |
HIA | 0.003 |
CACO-2 | -4.351 |
MDCK | 0.0000201 |
BBB | 0.053 |
PPB | 0.978385 |
VDSS | 1.051 |
FU | 0.0153234 |
CYP1A2-inh | 0.824 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.135 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.736 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.43 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.164 |
CL | 5.07 |
T12 | 0.747 |
hERG | 0.021 |
Ames | 0.068 |
ROA | 0.003 |
SkinSen | 0.125 |
Carcinogencity | 0.364 |
EI | 0.995 |
Respiratory | 0.503 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.708152 |