Chemoinformaics analysis of 3,4-Dihydroxycinnamic-Acid
Molecular Weight | 362.51 | nRot | 14 |
Heavy Atom Molecular Weight | 328.238 | nRig | 8 |
Exact Molecular Weight | 362.246 | nRing | 1 |
Solubility: LogS | -4.579 | nHRing | 0 |
Solubility: LogP | 7.11 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 4 | APOL | 62.619 |
nHD | 2 | BPOL | 36.713 |
QED | 0.185 |
Synth | 2.174 |
Natural Product Likeliness | 0.653 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.314 |
Pgp-sub | 0.103 |
HIA | 0.005 |
CACO-2 | -4.971 |
MDCK | 0.0000228 |
BBB | 0.04 |
PPB | 0.993195 |
VDSS | 4.229 |
FU | 0.00774674 |
CYP1A2-inh | 0.675 |
CYP1A2-sub | 0.18 |
CYP2c19-inh | 0.671 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.224 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.898 |
CYP2d6-sub | 0.412 |
CYP3a4-inh | 0.296 |
CYP3a4-sub | 0.092 |
CL | 8.294 |
T12 | 0.648 |
hERG | 0.509 |
Ames | 0.249 |
ROA | 0.081 |
SkinSen | 0.973 |
Carcinogencity | 0.144 |
EI | 0.936 |
Respiratory | 0.458 |
NR-Aromatase | 0.799 |
Antiviral | Yes |
Prediction | 0.71525 |