Chemoinformaics analysis of (3R,8S,9S,10R,13S,14S,17R)-17-ETHYL-10,13-DIMETHYL-3-(METHYLAMINO)-1,2,3,4,7,8,9,11,12,14,15,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-16-ONE
Molecular Weight | 329.528 | nRot | 2 |
Heavy Atom Molecular Weight | 294.248 | nRig | 1 |
Exact Molecular Weight | 329.272 | nRing | 4 |
Solubility: LogS | -7.863 | nHRing | 0 |
Solubility: LogP | 12.811 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 61.9798 |
nHD | 1 | BPOL | 36.5502 |
QED | 0.107 |
Synth | 1.713 |
Natural Product Likeliness | 0.363 |
NR-PPAR-gamma | 0.076 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.236 |
MDCK | 0.00000402 |
BBB | 0.006 |
PPB | 1.01299 |
VDSS | 4.932 |
FU | 0.0059306 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.133 |
CYP2c19-inh | 0.121 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.973 |
CYP2d6-inh | 0.077 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.199 |
CYP3a4-sub | 0.017 |
CL | 4.216 |
T12 | 0.008 |
hERG | 0.334 |
Ames | 0.014 |
ROA | 0.013 |
SkinSen | 0.984 |
Carcinogencity | 0.023 |
EI | 0.933 |
Respiratory | 0.145 |
NR-Aromatase | 0.038 |
Antiviral | No |
Prediction | 0.664646 |