Chemoinformaics analysis of (Z)-3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID
Molecular Weight | 164.16 | nRot | 2 |
Heavy Atom Molecular Weight | 156.096 | nRig | 3 |
Exact Molecular Weight | 164.047 | nRing | 1 |
Solubility: LogS | -4.998 | nHRing | 0 |
Solubility: LogP | 5.559 | 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 | 0.489 |
Synth | 2.567 |
Natural Product Likeliness | 1.876 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.649 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.388 |
MDCK | 0.0000266 |
BBB | 0.27 |
PPB | 0.936989 |
VDSS | 3.641 |
FU | 0.050364 |
CYP1A2-inh | 0.929 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.572 |
CYP2c19-sub | 0.434 |
CYP2c9-inh | 0.695 |
CYP2c9-sub | 0.773 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.232 |
CL | 16.675 |
T12 | 0.321 |
hERG | 0.013 |
Ames | 0.006 |
ROA | 0.015 |
SkinSen | 0.941 |
Carcinogencity | 0.299 |
EI | 0.965 |
Respiratory | 0.056 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.87293 |