Chemoinformaics analysis of (E)-1-[2,4-DIHYDROXY-3-(3-METHYLBUT-2-ENYL)PHENYL]-3-(2,4,5-TRIHYDROXYPHENYL)PROP-2-EN-1-ONE
Molecular Weight | 356.374 | nRot | 5 |
Heavy Atom Molecular Weight | 336.214 | nRig | 3 |
Exact Molecular Weight | 356.126 | nRing | 2 |
Solubility: LogS | -5.23 | nHRing | 0 |
Solubility: LogP | 6.65 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 51.5479 |
nHD | 5 | BPOL | 20.9321 |
QED | 0.318 |
Synth | 2.317 |
Natural Product Likeliness | 1.259 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.009 |
CACO-2 | -4.733 |
MDCK | 0.0000193 |
BBB | 0.195 |
PPB | 0.983868 |
VDSS | 0.625 |
FU | 0.0162209 |
CYP1A2-inh | 0.244 |
CYP1A2-sub | 0.172 |
CYP2c19-inh | 0.087 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.43 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.019 |
CL | 3.277 |
T12 | 0.628 |
hERG | 0.009 |
Ames | 0.012 |
ROA | 0.01 |
SkinSen | 0.961 |
Carcinogencity | 0.15 |
EI | 0.98 |
Respiratory | 0.706 |
NR-Aromatase | 0.28 |
Antiviral | Yes |
Prediction | 0.705441 |