Chemoinformaics analysis of (2R,3R,12bR)-3-ethenyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
Molecular Weight | 496.655 | nRot | 5 |
Heavy Atom Molecular Weight | 460.367 | nRig | 36 |
Exact Molecular Weight | 496.284 | nRing | 7 |
Solubility: LogS | -4.373 | nHRing | 5 |
Solubility: LogP | 5.562 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 2 | No. of Arom Bond | 20 |
nHA | 4 | APOL | 81.7785 |
nHD | 3 | BPOL | 43.0075 |
QED | 0.312 |
Synth | 4.211 |
Natural Product Likeliness | 0.938 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0.999 |
HIA | 0.004 |
CACO-2 | -5.675 |
MDCK | 0.00000535 |
BBB | 0.346 |
PPB | 0.951623 |
VDSS | 2.215 |
FU | 0.0242394 |
CYP1A2-inh | 0.437 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.446 |
CYP2c19-sub | 0.729 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.301 |
CYP2d6-inh | 0.831 |
CYP2d6-sub | 0.956 |
CYP3a4-inh | 0.236 |
CYP3a4-sub | 0.922 |
CL | 3.498 |
T12 | 0.25 |
hERG | 0.978 |
Ames | 0.759 |
ROA | 0.918 |
SkinSen | 0.31 |
Carcinogencity | 0.03 |
EI | 0.009 |
Respiratory | 0.938 |
NR-Aromatase | 0.697 |
Antiviral | Yes |
Prediction | 0.703232 |