Chemoinformaics analysis of (E)-3-(2-HYDROXYPHENYL)PROP-2-ENOIC ACID
Molecular Weight | 164.16 | nRot | 2 |
Heavy Atom Molecular Weight | 156.096 | nRig | 17 |
Exact Molecular Weight | 164.047 | nRing | 1 |
Solubility: LogS | -3.646 | nHRing | 0 |
Solubility: LogP | 2.679 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 22.7703 |
nHD | 2 | BPOL | 8.89366 |
QED | 0.561 |
Synth | 1.955 |
Natural Product Likeliness | 0.635 |
NR-PPAR-gamma | 0.815 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.017 |
CACO-2 | -4.913 |
MDCK | 0.0000113 |
BBB | 0.657 |
PPB | 0.912517 |
VDSS | 0.501 |
FU | 0.0513857 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.556 |
CYP2c19-inh | 0.611 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.486 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.746 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.343 |
CYP3a4-sub | 0.169 |
CL | 2.038 |
T12 | 0.644 |
hERG | 0.016 |
Ames | 0.63 |
ROA | 0.073 |
SkinSen | 0.95 |
Carcinogencity | 0.722 |
EI | 0.994 |
Respiratory | 0.977 |
NR-Aromatase | 0.173 |
Antiviral | No |
Prediction | 0.87193 |