Chemoinformaics analysis of 4-HYDROXY-3-METHOXYPHENYLACETIC ACID
Molecular Weight | 182.175 | nRot | 3 |
Heavy Atom Molecular Weight | 172.095 | nRig | 7 |
Exact Molecular Weight | 182.058 | nRing | 1 |
Solubility: LogS | -0.361 | nHRing | 0 |
Solubility: LogP | 0.742 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 9 | 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 | 3 | APOL | 24.9059 |
nHD | 2 | BPOL | 12.6361 |
QED | 0.732 |
Synth | 1.676 |
Natural Product Likeliness | 0.557 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.18 |
HIA | 0.009 |
CACO-2 | -5.016 |
MDCK | 0.0000268 |
BBB | 0.12 |
PPB | 0.669098 |
VDSS | 0.272 |
FU | 0.187099 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.582 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.119 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.375 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.119 |
CL | 13.755 |
T12 | 0.928 |
hERG | 0.011 |
Ames | 0.147 |
ROA | 0.058 |
SkinSen | 0.173 |
Carcinogencity | 0.236 |
EI | 0.962 |
Respiratory | 0.056 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.88169 |