Chemoinformaics analysis of 2-[(E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY-3-HYDROXYBUTANEDIOIC ACID
Molecular Weight | 312.23 | nRot | 6 |
Heavy Atom Molecular Weight | 300.134 | nRig | 32 |
Exact Molecular Weight | 312.048 | nRing | 1 |
Solubility: LogS | -2.609 | nHRing | 0 |
Solubility: LogP | 0.099 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 36.9295 |
nHD | 5 | BPOL | 16.3785 |
QED | 0.24 |
Synth | 5.446 |
Natural Product Likeliness | 2.713 |
NR-PPAR-gamma | 0.935 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.17 |
HIA | 0.95 |
CACO-2 | -5.92 |
MDCK | 0.0000226 |
BBB | 0.955 |
PPB | 0.727225 |
VDSS | 0.827 |
FU | 0.117611 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.79 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.285 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.222 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.172 |
CYP3a4-sub | 0.116 |
CL | 4.793 |
T12 | 0.074 |
hERG | 0.119 |
Ames | 0.108 |
ROA | 0.991 |
SkinSen | 0.071 |
Carcinogencity | 0.577 |
EI | 0.005 |
Respiratory | 0.863 |
NR-Aromatase | 0.891 |
Antiviral | Yes |
Prediction | 0.53878 |