Chemoinformaics analysis of Gentisein
Molecular Weight | 244.202 | nRot | 0 |
Heavy Atom Molecular Weight | 236.138 | nRig | 17 |
Exact Molecular Weight | 244.037 | nRing | 3 |
Solubility: LogS | -3.433 | nHRing | 1 |
Solubility: LogP | 2.303 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 31.0543 |
nHD | 3 | BPOL | 10.6297 |
QED | 0.526 |
Synth | 2.315 |
Natural Product Likeliness | 1.426 |
NR-PPAR-gamma | 0.815 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.433 |
HIA | 0.023 |
CACO-2 | -4.912 |
MDCK | 0.00000767 |
BBB | 0.016 |
PPB | 0.928376 |
VDSS | 0.726 |
FU | 0.0935175 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.336 |
CYP2c19-inh | 0.147 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.521 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.778 |
CYP2d6-sub | 0.667 |
CYP3a4-inh | 0.662 |
CYP3a4-sub | 0.102 |
CL | 7.606 |
T12 | 0.886 |
hERG | 0.015 |
Ames | 0.61 |
ROA | 0.065 |
SkinSen | 0.936 |
Carcinogencity | 0.073 |
EI | 0.967 |
Respiratory | 0.207 |
NR-Aromatase | 0.567 |
Antiviral | Yes |
Prediction | 0.591174 |