Chemoinformaics analysis of (E)-1-[2-HYDROXY-4-METHOXY-5-(3-METHYLBUT-2-ENYL)PHENYL]-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE
Molecular Weight | 352.43 | nRot | 7 |
Heavy Atom Molecular Weight | 328.238 | nRig | 12 |
Exact Molecular Weight | 352.167 | nRing | 2 |
Solubility: LogS | -4.736 | nHRing | 0 |
Solubility: LogP | 3.971 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | 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 | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 55.951 |
nHD | 1 | BPOL | 28.417 |
QED | 0.597 |
Synth | 4.072 |
Natural Product Likeliness | 2.797 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.675 |
MDCK | 0.0000151 |
BBB | 0.169 |
PPB | 0.91151 |
VDSS | 0.903 |
FU | 0.116792 |
CYP1A2-inh | 0.248 |
CYP1A2-sub | 0.784 |
CYP2c19-inh | 0.703 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.474 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.814 |
CYP3a4-inh | 0.249 |
CYP3a4-sub | 0.258 |
CL | 2.938 |
T12 | 0.246 |
hERG | 0.019 |
Ames | 0.033 |
ROA | 0.027 |
SkinSen | 0.898 |
Carcinogencity | 0.276 |
EI | 0.951 |
Respiratory | 0.961 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.683659 |