Chemoinformaics analysis of Bismahanine
Molecular Weight | 692.9 | nRot | 7 |
Heavy Atom Molecular Weight | 644.516 | nRig | 42 |
Exact Molecular Weight | 692.361 | nRing | 8 |
Solubility: LogS | -5.496 | nHRing | 4 |
Solubility: LogP | 11.728 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 4 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 46 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 26 |
No. of Oxygen atom | 4 | No. of Arom Bond | 30 |
nHA | 4 | APOL | 114.234 |
nHD | 4 | BPOL | 52.7659 |
QED | 0.125 |
Synth | 4.774 |
Natural Product Likeliness | 1.598 |
NR-PPAR-gamma | 0.787 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.051 |
HIA | 0.854 |
CACO-2 | -5.933 |
MDCK | 0.00000664 |
BBB | 0.001 |
PPB | 0.928192 |
VDSS | 3.682 |
FU | 0.0662973 |
CYP1A2-inh | 0.736 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.9 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.721 |
CYP2c9-sub | 0.848 |
CYP2d6-inh | 0.649 |
CYP2d6-sub | 0.274 |
CYP3a4-inh | 0.209 |
CYP3a4-sub | 0.207 |
CL | 5.896 |
T12 | 0.008 |
hERG | 0.484 |
Ames | 0.225 |
ROA | 0.965 |
SkinSen | 0.937 |
Carcinogencity | 0.783 |
EI | 0.12 |
Respiratory | 0.969 |
NR-Aromatase | 0.97 |
Antiviral | Yes |
Prediction | 0.818079 |