Chemoinformaics analysis of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ETHYL-6-METHYLHEPT-6-EN-2-YL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
Molecular Weight | 412.702 | nRot | 6 |
Heavy Atom Molecular Weight | 364.318 | nRig | 0 |
Exact Molecular Weight | 412.371 | nRing | 4 |
Solubility: LogS | -6.86 | nHRing | 0 |
Solubility: LogP | 7.355 | 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 | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 81.2381 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.317 |
Synth | 2.429 |
Natural Product Likeliness | 0.448 |
NR-PPAR-gamma | 0.056 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.61 |
MDCK | 0.0000108 |
BBB | 0.303 |
PPB | 0.980143 |
VDSS | 3.002 |
FU | 0.0249402 |
CYP1A2-inh | 0.866 |
CYP1A2-sub | 0.21 |
CYP2c19-inh | 0.758 |
CYP2c19-sub | 0.24 |
CYP2c9-inh | 0.797 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.29 |
CYP3a4-sub | 0.13 |
CL | 3.482 |
T12 | 0.1 |
hERG | 0.061 |
Ames | 0.102 |
ROA | 0.073 |
SkinSen | 0.947 |
Carcinogencity | 0.127 |
EI | 0.974 |
Respiratory | 0.885 |
NR-Aromatase | 0.601 |
Antiviral | No |
Prediction | 0.6863 |