Chemoinformaics analysis of 2,4-Dihydroxycinnamic acid
Molecular Weight | 180.159 | nRot | 2 |
Heavy Atom Molecular Weight | 172.095 | nRig | 8 |
Exact Molecular Weight | 180.042 | nRing | 1 |
Solubility: LogS | -1.415 | nHRing | 0 |
Solubility: LogP | 1.559 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | 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 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 23.5723 |
nHD | 3 | BPOL | 8.89366 |
QED | 0.597 |
Synth | 2.192 |
Natural Product Likeliness | 1.079 |
NR-PPAR-gamma | 0.082 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.02 |
HIA | 0.01 |
CACO-2 | -5.153 |
MDCK | 0.0000102 |
BBB | 0.129 |
PPB | 0.858778 |
VDSS | 0.375 |
FU | 0.148097 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.304 |
CYP2c9-sub | 0.604 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.189 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.054 |
CL | 8.793 |
T12 | 0.935 |
hERG | 0.02 |
Ames | 0.139 |
ROA | 0.804 |
SkinSen | 0.931 |
Carcinogencity | 0.191 |
EI | 0.956 |
Respiratory | 0.366 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.864475 |