Chemoinformaics analysis of [(3S,8S,9S,10R,13S,14S,16R,17R)-3-HYDROXY-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-16-YL] ACETATE
Molecular Weight | 455.683 | nRot | 3 |
Heavy Atom Molecular Weight | 410.323 | nRig | 27 |
Exact Molecular Weight | 455.34 | nRing | 5 |
Solubility: LogS | -6.084 | nHRing | 1 |
Solubility: LogP | 5.798 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 81.9417 |
nHD | 1 | BPOL | 48.8883 |
QED | 0.421 |
Synth | 5.044 |
Natural Product Likeliness | 2.679 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.924 |
Pgp-sub | 0.001 |
HIA | 0.015 |
CACO-2 | -4.777 |
MDCK | 0.0000231 |
BBB | 0.864 |
PPB | 0.971817 |
VDSS | 1.194 |
FU | 0.0271623 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.264 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.876 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.147 |
CYP2d6-inh | 0.068 |
CYP2d6-sub | 0.776 |
CYP3a4-inh | 0.502 |
CYP3a4-sub | 0.612 |
CL | 11.405 |
T12 | 0.023 |
hERG | 0.009 |
Ames | 0.031 |
ROA | 0.676 |
SkinSen | 0.018 |
Carcinogencity | 0.428 |
EI | 0.009 |
Respiratory | 0.587 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.685597 |