Chemoinformaics analysis of Gagamine
Molecular Weight | 487.593 | nRot | 3 |
Heavy Atom Molecular Weight | 450.297 | nRig | 27 |
Exact Molecular Weight | 487.257 | nRing | 5 |
Solubility: LogS | -3.223 | nHRing | 1 |
Solubility: LogP | 1.282 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 76.4753 |
nHD | 5 | BPOL | 40.8627 |
QED | 0.322 |
Synth | 4.923 |
Natural Product Likeliness | 2.628 |
NR-PPAR-gamma | 0.193 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.984 |
HIA | 0.108 |
CACO-2 | -5.752 |
MDCK | 0.0000127 |
BBB | 0.404 |
PPB | 0.498014 |
VDSS | 0.63 |
FU | 0.319484 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.53 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.547 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.656 |
CYP3a4-sub | 0.247 |
CL | 2.49 |
T12 | 0.604 |
hERG | 0.084 |
Ames | 0.005 |
ROA | 0.027 |
SkinSen | 0.196 |
Carcinogencity | 0.562 |
EI | 0.011 |
Respiratory | 0.912 |
NR-Aromatase | 0.961 |
Antiviral | Yes |
Prediction | 0.815766 |