Chemoinformaics analysis of GENTISINIC-ACID
Molecular Weight | 168.236 | nRot | 4 |
Heavy Atom Molecular Weight | 152.108 | nRig | 3 |
Exact Molecular Weight | 168.115 | nRing | 0 |
Solubility: LogS | -2.777 | nHRing | 0 |
Solubility: LogP | 3.337 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.9727 |
nHD | 1 | BPOL | 16.9193 |
QED | 0.655 |
Synth | 2.931 |
Natural Product Likeliness | 2.316 |
NR-PPAR-gamma | 0.886 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.791 |
MDCK | 0.0000317 |
BBB | 0.184 |
PPB | 0.82902 |
VDSS | 0.617 |
FU | 0.160264 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.278 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.088 |
CL | 12.92 |
T12 | 0.889 |
hERG | 0.004 |
Ames | 0.119 |
ROA | 0.186 |
SkinSen | 0.92 |
Carcinogencity | 0.734 |
EI | 0.995 |
Respiratory | 0.931 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.928105 |