Chemoinformaics analysis of (13AR)-3-METHOXY-6,8,13,13A-TETRAHYDRO-5H-ISOQUINOLINO[2,1-B]ISOQUINOLIN-2-OL
Molecular Weight | 281.355 | nRot | 1 |
Heavy Atom Molecular Weight | 262.203 | nRig | 21 |
Exact Molecular Weight | 281.142 | nRing | 4 |
Solubility: LogS | -1.836 | nHRing | 2 |
Solubility: LogP | 3.013 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 45.4331 |
nHD | 1 | BPOL | 22.5069 |
QED | 0.872 |
Synth | 2.689 |
Natural Product Likeliness | 0.845 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.774 |
Pgp-sub | 0.026 |
HIA | 0.005 |
CACO-2 | -4.776 |
MDCK | 0.000024 |
BBB | 0.994 |
PPB | 0.925555 |
VDSS | 1.609 |
FU | 0.0622284 |
CYP1A2-inh | 0.468 |
CYP1A2-sub | 0.933 |
CYP2c19-inh | 0.441 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.289 |
CYP2d6-inh | 0.981 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.855 |
CL | 17.843 |
T12 | 0.732 |
hERG | 0.251 |
Ames | 0.475 |
ROA | 0.405 |
SkinSen | 0.623 |
Carcinogencity | 0.263 |
EI | 0.016 |
Respiratory | 0.692 |
NR-Aromatase | 0.215 |
Antiviral | No |
Prediction | 0.632431 |