Chemoinformaics analysis of 10-gingerol
Molecular Weight | 350.499 | nRot | 14 |
Heavy Atom Molecular Weight | 316.227 | nRig | 7 |
Exact Molecular Weight | 350.246 | nRing | 1 |
Solubility: LogS | -4.604 | nHRing | 0 |
Solubility: LogP | 4.465 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 60.949 |
nHD | 2 | BPOL | 36.713 |
QED | 0.473 |
Synth | 2.632 |
Natural Product Likeliness | 1.283 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.763 |
Pgp-sub | 0.987 |
HIA | 0.01 |
CACO-2 | -4.647 |
MDCK | 0.0000218 |
BBB | 0.924 |
PPB | 0.966598 |
VDSS | 1.032 |
FU | 0.00897695 |
CYP1A2-inh | 0.618 |
CYP1A2-sub | 0.91 |
CYP2c19-inh | 0.655 |
CYP2c19-sub | 0.354 |
CYP2c9-inh | 0.479 |
CYP2c9-sub | 0.944 |
CYP2d6-inh | 0.452 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.609 |
CYP3a4-sub | 0.137 |
CL | 12.323 |
T12 | 0.823 |
hERG | 0.109 |
Ames | 0.125 |
ROA | 0.023 |
SkinSen | 0.864 |
Carcinogencity | 0.044 |
EI | 0.727 |
Respiratory | 0.338 |
NR-Aromatase | 0.448 |
Antiviral | Yes |
Prediction | 0.884871 |