Chemoinformaics analysis of Gambiriin A3
Molecular Weight | 580.542 | nRot | 6 |
Heavy Atom Molecular Weight | 552.318 | nRig | 29 |
Exact Molecular Weight | 580.158 | nRing | 5 |
Solubility: LogS | -3.421 | nHRing | 1 |
Solubility: LogP | 1.866 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 12 | No. of Arom Bond | 24 |
nHA | 12 | APOL | 78.3942 |
nHD | 11 | BPOL | 29.8258 |
QED | 0.148 |
Synth | 4.492 |
Natural Product Likeliness | 1.653 |
NR-PPAR-gamma | 0.558 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.071 |
Pgp-sub | 0.006 |
HIA | 0.968 |
CACO-2 | -6.872 |
MDCK | 0.00000412 |
BBB | 0.008 |
PPB | 0.847925 |
VDSS | 0.517 |
FU | 0.160717 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.234 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.52 |
CYP2c9-sub | 0.531 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.141 |
CL | 14.844 |
T12 | 0.864 |
hERG | 0.066 |
Ames | 0.225 |
ROA | 0.089 |
SkinSen | 0.977 |
Carcinogencity | 0.026 |
EI | 0.918 |
Respiratory | 0.017 |
NR-Aromatase | 0.729 |
Antiviral | Yes |
Prediction | 0.780731 |