Chemoinformaics analysis of (2S,3R,11BS)-2-[[(1R)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL]METHYL]-3-ETHYL-9,10-DIMETHOXY-2,3,4,6,7,11B-HEXAHYDRO-1H-BENZO[A]QUINOLIZINE
Molecular Weight | 480.649 | nRot | 7 |
Heavy Atom Molecular Weight | 440.329 | nRig | 1 |
Exact Molecular Weight | 480.299 | nRing | 5 |
Solubility: LogS | -8.846 | nHRing | 3 |
Solubility: LogP | 18.943 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 80.5097 |
nHD | 1 | BPOL | 49.3523 |
QED | 0.047 |
Synth | 2.131 |
Natural Product Likeliness | 0.08 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -5.744 |
MDCK | 0.000000294 |
BBB | 0 |
PPB | 1.09137 |
VDSS | 6.309 |
FU | 0.00282888 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.002 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.003 |
CL | 4.26 |
T12 | 0.001 |
hERG | 0.66 |
Ames | 0.006 |
ROA | 0.002 |
SkinSen | 0.993 |
Carcinogencity | 0.006 |
EI | 0.911 |
Respiratory | 0.188 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.899667 |