Chemoinformaics analysis of p-hydroxycinnamaldehyde
Molecular Weight | 148.161 | nRot | 2 |
Heavy Atom Molecular Weight | 140.097 | nRig | 8 |
Exact Molecular Weight | 148.052 | nRing | 1 |
Solubility: LogS | -1.623 | nHRing | 0 |
Solubility: LogP | 1.76 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 21.9683 |
nHD | 1 | BPOL | 8.89366 |
QED | 0.511 |
Synth | 2.167 |
Natural Product Likeliness | 1.333 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.026 |
HIA | 0.008 |
CACO-2 | -4.555 |
MDCK | 0.0000151 |
BBB | 0.597 |
PPB | 0.80244 |
VDSS | 1.048 |
FU | 0.178101 |
CYP1A2-inh | 0.867 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.188 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0.092 |
CYP2c9-sub | 0.92 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.885 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.228 |
CL | 10.138 |
T12 | 0.897 |
hERG | 0.032 |
Ames | 0.832 |
ROA | 0.945 |
SkinSen | 0.954 |
Carcinogencity | 0.682 |
EI | 0.99 |
Respiratory | 0.935 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.865723 |