Chemoinformaics analysis of GINKGOLIDE-J
Molecular Weight | 424.402 | nRot | 0 |
Heavy Atom Molecular Weight | 400.21 | nRig | 27 |
Exact Molecular Weight | 424.137 | nRing | 6 |
Solubility: LogS | -3.659 | nHRing | 4 |
Solubility: LogP | 1.276 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 20 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 57.423 |
nHD | 3 | BPOL | 33.625 |
QED | 0.314 |
Synth | 6.283 |
Natural Product Likeliness | 3.27 |
NR-PPAR-gamma | 0.617 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.916 |
Pgp-sub | 0.911 |
HIA | 0.015 |
CACO-2 | -5.384 |
MDCK | 0.000102682 |
BBB | 0.415 |
PPB | 0.325403 |
VDSS | 0.514 |
FU | 0.667399 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.289 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.768 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.233 |
CL | 2.23 |
T12 | 0.012 |
hERG | 0.004 |
Ames | 0.538 |
ROA | 0.968 |
SkinSen | 0.034 |
Carcinogencity | 0.243 |
EI | 0.011 |
Respiratory | 0.794 |
NR-Aromatase | 0.84 |
Antiviral | Yes |
Prediction | 0.700286 |