Chemoinformaics analysis of (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-AMINOETHYL]-N,10,13-TRIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-AMINE
Molecular Weight | 330.56 | nRot | 2 |
Heavy Atom Molecular Weight | 292.256 | nRig | 6 |
Exact Molecular Weight | 330.303 | nRing | 4 |
Solubility: LogS | -0.944 | nHRing | 0 |
Solubility: LogP | 1.134 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 62 | 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 | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 64.2781 |
nHD | 2 | BPOL | 38.1219 |
QED | 0.482 |
Synth | 3.024 |
Natural Product Likeliness | 2.202 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.019 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.526 |
MDCK | 0.0000326 |
BBB | 0.621 |
PPB | 0.612218 |
VDSS | 1.086 |
FU | 0.589003 |
CYP1A2-inh | 0.259 |
CYP1A2-sub | 0.67 |
CYP2c19-inh | 0.289 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.667 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.541 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.363 |
CL | 2.659 |
T12 | 0.652 |
hERG | 0.015 |
Ames | 0.02 |
ROA | 0.163 |
SkinSen | 0.819 |
Carcinogencity | 0.744 |
EI | 0.969 |
Respiratory | 0.387 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.652388 |