Chemoinformaics analysis of 4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL
Molecular Weight | 244.246 | nRot | 2 |
Heavy Atom Molecular Weight | 232.15 | nRig | 31 |
Exact Molecular Weight | 244.074 | nRing | 2 |
Solubility: LogS | -2.908 | nHRing | 0 |
Solubility: LogP | 1.724 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 14 | 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 | 34.5895 |
nHD | 4 | BPOL | 12.0385 |
QED | 0.32 |
Synth | 5.312 |
Natural Product Likeliness | 2.512 |
NR-PPAR-gamma | 0.65 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.065 |
HIA | 0.927 |
CACO-2 | -5.609 |
MDCK | 0.0000129 |
BBB | 0.523 |
PPB | 0.942316 |
VDSS | 0.951 |
FU | 0.0553713 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.8 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.579 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.365 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.25 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.118 |
CL | 6.33 |
T12 | 0.074 |
hERG | 0.142 |
Ames | 0.07 |
ROA | 0.984 |
SkinSen | 0.045 |
Carcinogencity | 0.233 |
EI | 0.005 |
Respiratory | 0.881 |
NR-Aromatase | 0.846 |
Antiviral | No |
Prediction | 0.789126 |