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