Chemoinformaics analysis of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(DIMETHYLAMINO)ETHYL]-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-AMINE;DIHYDROCHLORIDE
Molecular Weight | 419.525 | nRot | 2 |
Heavy Atom Molecular Weight | 375.173 | nRig | 6 |
Exact Molecular Weight | 418.288 | nRing | 4 |
Solubility: LogS | -1.68 | nHRing | 0 |
Solubility: LogP | 1.412 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 74.3089 |
nHD | 1 | BPOL | 46.3011 |
QED | 0.705 |
Synth | 1.383 |
Natural Product Likeliness | 0.221 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.011 |
HIA | 0.006 |
CACO-2 | -4.189 |
MDCK | 0.0000212 |
BBB | 0.903 |
PPB | 0.508888 |
VDSS | 2.326 |
FU | 0.284215 |
CYP1A2-inh | 0.902 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.731 |
CYP2c19-sub | 0.698 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.855 |
CYP2d6-inh | 0.177 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.113 |
CYP3a4-sub | 0.516 |
CL | 10.233 |
T12 | 0.741 |
hERG | 0.09 |
Ames | 0.065 |
ROA | 0.018 |
SkinSen | 0.718 |
Carcinogencity | 0.609 |
EI | 0.991 |
Respiratory | 0.032 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.623277 |