Chemoinformaics analysis of Gambirine
Molecular Weight | 384.476 | nRot | 4 |
Heavy Atom Molecular Weight | 356.252 | nRig | 22 |
Exact Molecular Weight | 384.205 | nRing | 4 |
Solubility: LogS | -3.155 | nHRing | 3 |
Solubility: LogP | 3.55 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 60.8182 |
nHD | 2 | BPOL | 34.7098 |
QED | 0.479 |
Synth | 4.114 |
Natural Product Likeliness | 1.708 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.031 |
HIA | 0.007 |
CACO-2 | -4.922 |
MDCK | 0.0000146 |
BBB | 0.99 |
PPB | 0.88483 |
VDSS | 1.365 |
FU | 0.118644 |
CYP1A2-inh | 0.844 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.547 |
CYP2c19-sub | 0.845 |
CYP2c9-inh | 0.217 |
CYP2c9-sub | 0.608 |
CYP2d6-inh | 0.953 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.703 |
CYP3a4-sub | 0.908 |
CL | 4.728 |
T12 | 0.465 |
hERG | 0.807 |
Ames | 0.157 |
ROA | 0.968 |
SkinSen | 0.362 |
Carcinogencity | 0.933 |
EI | 0.018 |
Respiratory | 0.974 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.535369 |