Chemoinformaics analysis of 4-HYDROXY-5-[(E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]-2-METHOXYBENZALDEHYDE
Molecular Weight | 298.294 | nRot | 5 |
Heavy Atom Molecular Weight | 284.182 | nRig | 15 |
Exact Molecular Weight | 298.084 | nRing | 2 |
Solubility: LogS | -3.835 | nHRing | 0 |
Solubility: LogP | 3.17 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 41.7351 |
nHD | 2 | BPOL | 17.5169 |
QED | 0.504 |
Synth | 2.319 |
Natural Product Likeliness | 0.769 |
NR-PPAR-gamma | 0.458 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.009 |
HIA | 0.01 |
CACO-2 | -4.743 |
MDCK | 0.0000122 |
BBB | 0.201 |
PPB | 0.990955 |
VDSS | 0.423 |
FU | 0.00763643 |
CYP1A2-inh | 0.928 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.463 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.618 |
CYP2c9-sub | 0.892 |
CYP2d6-inh | 0.208 |
CYP2d6-sub | 0.768 |
CYP3a4-inh | 0.557 |
CYP3a4-sub | 0.24 |
CL | 7.999 |
T12 | 0.875 |
hERG | 0.062 |
Ames | 0.929 |
ROA | 0.446 |
SkinSen | 0.858 |
Carcinogencity | 0.794 |
EI | 0.955 |
Respiratory | 0.78 |
NR-Aromatase | 0.778 |
Antiviral | Yes |
Prediction | 0.842153 |