Chemoinformaics analysis of 3,4-dihydroxyphenylethanol
Molecular Weight | 154.165 | nRot | 2 |
Heavy Atom Molecular Weight | 144.085 | nRig | 6 |
Exact Molecular Weight | 154.063 | nRing | 1 |
Solubility: LogS | 0.151 | nHRing | 0 |
Solubility: LogP | 0.174 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 22.4339 |
nHD | 3 | BPOL | 10.0321 |
QED | 0.547 |
Synth | 1.936 |
Natural Product Likeliness | 1.193 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.839 |
CACO-2 | -4.433 |
MDCK | 0.0000122 |
BBB | 0.037 |
PPB | 0.355326 |
VDSS | 1.129 |
FU | 0.613171 |
CYP1A2-inh | 0.247 |
CYP1A2-sub | 0.367 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.805 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.602 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.18 |
CL | 17.222 |
T12 | 0.912 |
hERG | 0.022 |
Ames | 0.687 |
ROA | 0.105 |
SkinSen | 0.937 |
Carcinogencity | 0.39 |
EI | 0.986 |
Respiratory | 0.074 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.893492 |