Chemoinformaics analysis of Gentistic acid
Molecular Weight | 238.195 | nRot | 3 |
Heavy Atom Molecular Weight | 228.115 | nRig | 9 |
Exact Molecular Weight | 238.048 | nRing | 1 |
Solubility: LogS | -2.046 | nHRing | 0 |
Solubility: LogP | 1.069 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 29.8499 |
nHD | 1 | BPOL | 16.1081 |
QED | 0.629 |
Synth | 1.93 |
Natural Product Likeliness | 0.124 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.042 |
CACO-2 | -5.129 |
MDCK | 0.0000496 |
BBB | 0.398 |
PPB | 0.632924 |
VDSS | 0.351 |
FU | 0.6242 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.04 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.132 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.107 |
CL | 1.5 |
T12 | 0.929 |
hERG | 0.002 |
Ames | 0.009 |
ROA | 0.44 |
SkinSen | 0.815 |
Carcinogencity | 0.31 |
EI | 0.965 |
Respiratory | 0.113 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.680462 |