Chemoinformaics analysis of (8)-Gingerol
Molecular Weight | 322.445 | nRot | 12 |
Heavy Atom Molecular Weight | 292.205 | nRig | 7 |
Exact Molecular Weight | 322.214 | nRing | 1 |
Solubility: LogS | -4.028 | nHRing | 0 |
Solubility: LogP | 3.678 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 54.9418 |
nHD | 2 | BPOL | 32.7002 |
QED | 0.571 |
Synth | 2.604 |
Natural Product Likeliness | 1.394 |
NR-PPAR-gamma | 0.944 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.377 |
Pgp-sub | 0.997 |
HIA | 0.009 |
CACO-2 | -4.657 |
MDCK | 0.0000245 |
BBB | 0.764 |
PPB | 0.948214 |
VDSS | 1.098 |
FU | 0.0258145 |
CYP1A2-inh | 0.742 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.734 |
CYP2c19-sub | 0.546 |
CYP2c9-inh | 0.618 |
CYP2c9-sub | 0.919 |
CYP2d6-inh | 0.413 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.595 |
CYP3a4-sub | 0.141 |
CL | 13.03 |
T12 | 0.887 |
hERG | 0.079 |
Ames | 0.133 |
ROA | 0.018 |
SkinSen | 0.689 |
Carcinogencity | 0.09 |
EI | 0.876 |
Respiratory | 0.502 |
NR-Aromatase | 0.271 |
Antiviral | Yes |
Prediction | 0.770988 |