Chemoinformaics analysis of Gentisin
Molecular Weight | 258.229 | nRot | 1 |
Heavy Atom Molecular Weight | 248.149 | nRig | 17 |
Exact Molecular Weight | 258.053 | nRing | 3 |
Solubility: LogS | -3.464 | nHRing | 1 |
Solubility: LogP | 2.983 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 34.0579 |
nHD | 2 | BPOL | 14.3721 |
QED | 0.655 |
Synth | 2.21 |
Natural Product Likeliness | 1.186 |
NR-PPAR-gamma | 0.868 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.966 |
HIA | 0.011 |
CACO-2 | -4.85 |
MDCK | 0.0000104 |
BBB | 0.02 |
PPB | 0.928852 |
VDSS | 0.803 |
FU | 0.0956743 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.906 |
CYP2c19-inh | 0.46 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.603 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.787 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.567 |
CYP3a4-sub | 0.152 |
CL | 5.407 |
T12 | 0.716 |
hERG | 0.019 |
Ames | 0.663 |
ROA | 0.068 |
SkinSen | 0.911 |
Carcinogencity | 0.081 |
EI | 0.977 |
Respiratory | 0.262 |
NR-Aromatase | 0.557 |
Antiviral | Yes |
Prediction | 0.632395 |