Chemoinformaics analysis of 1-[(8R,9S,10R,13S,14S)-10,13-DIMETHYL-3-(METHYLAMINO)-2,3,4,7,8,9,11,12,14,15-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHANOL
Molecular Weight | 329.528 | nRot | 2 |
Heavy Atom Molecular Weight | 294.248 | nRig | 34 |
Exact Molecular Weight | 329.272 | nRing | 4 |
Solubility: LogS | -4.474 | nHRing | 0 |
Solubility: LogP | 4.252 | 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 | 2 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
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 | 2 | BPOL | 35.6822 |
QED | 0.245 |
Synth | 5.15 |
Natural Product Likeliness | 2.239 |
NR-PPAR-gamma | 0.135 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.004 |
HIA | 0.348 |
CACO-2 | -5.096 |
MDCK | 0.0000275 |
BBB | 0.735 |
PPB | 0.928789 |
VDSS | 1.832 |
FU | 0.0703542 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.325 |
CYP2c9-inh | 0.39 |
CYP2c9-sub | 0.461 |
CYP2d6-inh | 0.491 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.826 |
CYP3a4-sub | 0.697 |
CL | 4.663 |
T12 | 0.038 |
hERG | 0.003 |
Ames | 0.013 |
ROA | 0.69 |
SkinSen | 0.017 |
Carcinogencity | 0.013 |
EI | 0.011 |
Respiratory | 0.274 |
NR-Aromatase | 0.045 |
Antiviral | No |
Prediction | 0.67912 |