Chemoinformaics analysis of bisbenzylisoquinoline
Molecular Weight | 309.412 | nRot | 4 |
Heavy Atom Molecular Weight | 290.26 | nRig | 23 |
Exact Molecular Weight | 309.152 | nRing | 4 |
Solubility: LogS | -6.401 | nHRing | 1 |
Solubility: LogP | 5.558 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 3 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 22 |
No. of Oxygen atom | 0 | No. of Arom Bond | 23 |
nHA | 1 | APOL | 52.1791 |
nHD | 0 | BPOL | 20.2009 |
QED | 0.491 |
Synth | 1.89 |
Natural Product Likeliness | -0.268 |
NR-PPAR-gamma | 0.717 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.903 |
Pgp-sub | 0.669 |
HIA | 0.007 |
CACO-2 | -4.916 |
MDCK | 0.0000282 |
BBB | 0.495 |
PPB | 0.994258 |
VDSS | 0.898 |
FU | 0.0109539 |
CYP1A2-inh | 0.349 |
CYP1A2-sub | 0.375 |
CYP2c19-inh | 0.856 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.685 |
CYP2c9-sub | 0.119 |
CYP2d6-inh | 0.132 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.699 |
CYP3a4-sub | 0.886 |
CL | 8.798 |
T12 | 0.345 |
hERG | 0.39 |
Ames | 0.735 |
ROA | 0.02 |
SkinSen | 0.609 |
Carcinogencity | 0.689 |
EI | 0.301 |
Respiratory | 0.711 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.602236 |