Chemoinformaics analysis of (2R)-2-[(2S,12BS)-1,2,3,4,6,7,12,12B-OCTAHYDROINDOLO[2,3-A]QUINOLIZIN-2-YL]BUT-3-EN-1-OL
Molecular Weight | 296.414 | nRot | 3 |
Heavy Atom Molecular Weight | 272.222 | nRig | 0 |
Exact Molecular Weight | 296.189 | nRing | 4 |
Solubility: LogS | 0.068 | nHRing | 3 |
Solubility: LogP | -1.898 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 50.735 |
nHD | 2 | BPOL | 26.357 |
QED | 0.364 |
Synth | 3.459 |
Natural Product Likeliness | 2.052 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.735 |
CACO-2 | -5.096 |
MDCK | 0.00449589 |
BBB | 0.554 |
PPB | 0.106563 |
VDSS | 0.768 |
FU | 0.785486 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.272 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.21 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.152 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.028 |
CL | 2.065 |
T12 | 0.682 |
hERG | 0.049 |
Ames | 0.051 |
ROA | 0.015 |
SkinSen | 0.039 |
Carcinogencity | 0.014 |
EI | 0.132 |
Respiratory | 0.018 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.579736 |