Chemoinformaics analysis of 2-(4-Hydroxybenzyl)-malate
Molecular Weight | 238.195 | nRot | 5 |
Heavy Atom Molecular Weight | 228.115 | nRig | 8 |
Exact Molecular Weight | 238.049 | nRing | 1 |
Solubility: LogS | -1.072 | nHRing | 0 |
Solubility: LogP | 0.444 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | 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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 29.8499 |
nHD | 2 | BPOL | 13.5041 |
QED | 0.585 |
Synth | 2.723 |
Natural Product Likeliness | 1.198 |
NR-PPAR-gamma | 0.091 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.766 |
HIA | 0.011 |
CACO-2 | -6.075 |
MDCK | 0.00127637 |
BBB | 0.102 |
PPB | 0.464371 |
VDSS | 0.352 |
FU | 0.529436 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.062 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.793 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.019 |
CL | 2.723 |
T12 | 0.781 |
hERG | 0.015 |
Ames | 0.01 |
ROA | 0.008 |
SkinSen | 0.108 |
Carcinogencity | 0.025 |
EI | 0.88 |
Respiratory | 0.028 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.596772 |