Chemoinformaics analysis of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ETHYL-6-METHYLHEPTA-3,6-DIEN-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 | 410.686 | nRot | 5 |
Heavy Atom Molecular Weight | 364.318 | nRig | 6 |
Exact Molecular Weight | 410.355 | nRing | 4 |
Solubility: LogS | -5.398 | nHRing | 0 |
Solubility: LogP | 5.983 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | 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 | 46 | 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 | 79.9045 |
nHD | 1 | BPOL | 46.1475 |
QED | 0.387 |
Synth | 2.137 |
Natural Product Likeliness | 0.085 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 1 |
HIA | 0.099 |
CACO-2 | -4.606 |
MDCK | 0.0000186 |
BBB | 0.692 |
PPB | 0.816559 |
VDSS | 2.15 |
FU | 0.190135 |
CYP1A2-inh | 0.09 |
CYP1A2-sub | 0.787 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0.984 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.245 |
CL | 6.223 |
T12 | 0.446 |
hERG | 0.248 |
Ames | 0.006 |
ROA | 0.183 |
SkinSen | 0.951 |
Carcinogencity | 0.083 |
EI | 0.981 |
Respiratory | 0.947 |
NR-Aromatase | 0.978 |
Antiviral | No |
Prediction | 0.672267 |