Chemoinformaics analysis of BICUCULLINE
Molecular Weight | 367.357 | nRot | 1 |
Heavy Atom Molecular Weight | 350.221 | nRig | 30 |
Exact Molecular Weight | 367.106 | nRing | 6 |
Solubility: LogS | -4.606 | nHRing | 4 |
Solubility: LogP | 2.756 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 50.6475 |
nHD | 0 | BPOL | 28.3125 |
QED | 0.718 |
Synth | 3.599 |
Natural Product Likeliness | 1.415 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.041 |
Pgp-sub | 0.002 |
HIA | 0.001 |
CACO-2 | -4.994 |
MDCK | 0.0000502 |
BBB | 0.956 |
PPB | 0.93599 |
VDSS | 2.203 |
FU | 0.0276844 |
CYP1A2-inh | 0.911 |
CYP1A2-sub | 0.623 |
CYP2c19-inh | 0.971 |
CYP2c19-sub | 0.807 |
CYP2c9-inh | 0.724 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.977 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.965 |
CYP3a4-sub | 0.732 |
CL | 15.106 |
T12 | 0.105 |
hERG | 0.152 |
Ames | 0.669 |
ROA | 0.418 |
SkinSen | 0.067 |
Carcinogencity | 0.914 |
EI | 0.015 |
Respiratory | 0.645 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.767024 |