Chemoinformaics analysis of (2S,3R,12BS)-3-ETHYL-2-[[(1R)-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 | 438.619 | nRot | 3 |
Heavy Atom Molecular Weight | 404.347 | nRig | 0 |
Exact Molecular Weight | 438.278 | nRing | 7 |
Solubility: LogS | -8.718 | nHRing | 5 |
Solubility: LogP | 17.879 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 0 | No. of Arom Bond | 20 |
nHA | 2 | APOL | 75.501 |
nHD | 3 | BPOL | 37.529 |
QED | 0.066 |
Synth | 1.225 |
Natural Product Likeliness | 0.061 |
NR-PPAR-gamma | 0.017 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.809 |
MDCK | 0.000000488 |
BBB | 0 |
PPB | 1.08186 |
VDSS | 6.871 |
FU | 0.00319478 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.004 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.003 |
CL | 3.961 |
T12 | 0.001 |
hERG | 0.58 |
Ames | 0.011 |
ROA | 0.005 |
SkinSen | 0.991 |
Carcinogencity | 0.006 |
EI | 0.92 |
Respiratory | 0.076 |
NR-Aromatase | 0.027 |
Antiviral | No |
Prediction | 0.541734 |