Chemoinformaics analysis of (2S,3R,11BS)-3-ETHYL-2-[[(1R)-6-HYDROXY-7-METHOXY-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL]METHYL]-9-METHOXY-2,3,4,6,7,11B-HEXAHYDRO-1H-BENZO[A]QUINOLIZIN-10-OL
Molecular Weight | 452.595 | nRot | 5 |
Heavy Atom Molecular Weight | 416.307 | nRig | 0 |
Exact Molecular Weight | 452.268 | nRing | 5 |
Solubility: LogS | -7.791 | nHRing | 3 |
Solubility: LogP | 13.837 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | 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 | 74.5025 |
nHD | 3 | BPOL | 41.8675 |
QED | 0.098 |
Synth | 1.532 |
Natural Product Likeliness | 0.221 |
NR-PPAR-gamma | 0.132 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.533 |
MDCK | 0.00000138 |
BBB | 0.001 |
PPB | 1.00957 |
VDSS | 5.213 |
FU | 0.00657681 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.112 |
CYP2c19-inh | 0.084 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.007 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.006 |
CL | 4.696 |
T12 | 0.006 |
hERG | 0.701 |
Ames | 0.008 |
ROA | 0.005 |
SkinSen | 0.985 |
Carcinogencity | 0.012 |
EI | 0.913 |
Respiratory | 0.209 |
NR-Aromatase | 0.08 |
Antiviral | Yes |
Prediction | 0.918615 |