Chemoinformaics analysis of (2r,3s,17r)-17-[(2s,3r,4r)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Molecular Weight | 462.671 | nRot | 5 |
Heavy Atom Molecular Weight | 416.303 | nRig | 22 |
Exact Molecular Weight | 462.335 | nRing | 4 |
Solubility: LogS | -4.348 | nHRing | 0 |
Solubility: LogP | 3.497 | 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 | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 81.4425 |
nHD | 4 | BPOL | 47.0155 |
QED | 0.467 |
Synth | 5.107 |
Natural Product Likeliness | 2.555 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.556 |
HIA | 0.048 |
CACO-2 | -4.841 |
MDCK | 0.0000101 |
BBB | 0.09 |
PPB | 0.922984 |
VDSS | 1.227 |
FU | 0.0387271 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.393 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.817 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.297 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.255 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.167 |
CL | 6.294 |
T12 | 0.205 |
hERG | 0.05 |
Ames | 0.027 |
ROA | 0.392 |
SkinSen | 0.051 |
Carcinogencity | 0.02 |
EI | 0.011 |
Respiratory | 0.943 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.76679 |