Chemoinformaics analysis of (3S,8S,9S,10R,13S,14S,17R)-10,13-DIMETHYL-17-[(1S)-1-[(3S)-3-METHYL-2,3,4,5-TETRAHYDROPYRIDIN-6-YL]ETHYL]-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
Molecular Weight | 397.647 | nRot | 2 |
Heavy Atom Molecular Weight | 354.303 | nRig | 26 |
Exact Molecular Weight | 397.334 | nRing | 5 |
Solubility: LogS | -6.573 | nHRing | 1 |
Solubility: LogP | 6.424 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 75.6641 |
nHD | 1 | BPOL | 44.2779 |
QED | 0.535 |
Synth | 4.824 |
Natural Product Likeliness | 2.736 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.789 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.79 |
MDCK | 0.0000135 |
BBB | 0.893 |
PPB | 0.976055 |
VDSS | 1.631 |
FU | 0.0142773 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.579 |
CYP2c19-inh | 0.091 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.171 |
CYP2c9-sub | 0.103 |
CYP2d6-inh | 0.213 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.348 |
CYP3a4-sub | 0.563 |
CL | 17.696 |
T12 | 0.017 |
hERG | 0.028 |
Ames | 0.034 |
ROA | 0.131 |
SkinSen | 0.051 |
Carcinogencity | 0.315 |
EI | 0.009 |
Respiratory | 0.896 |
NR-Aromatase | 0.023 |
Antiviral | No |
Prediction | 0.627987 |