Chemoinformaics analysis of 2-Hydroxyphenylacetic acid


Molecular Weight 152.149 nRot 2
Heavy Atom Molecular Weight 144.085 nRig 7
Exact Molecular Weight 152.047 nRing 1
Solubility: LogS 0.052 nHRing 0
Solubility: LogP 1.064 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 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 8 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 2 APOL 21.1003
nHD 2 BPOL 8.89366
QED 0.665
Synth 1.657
Natural Product Likeliness 0.346
NR-PPAR-gamma 0.964
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.015
CACO-2 -5.112
MDCK 0.0000362
BBB 0.232
PPB 0.627938
VDSS 0.243
FU 0.244506
CYP1A2-inh 0.032
CYP1A2-sub 0.082
CYP2c19-inh 0.031
CYP2c19-sub 0.065
CYP2c9-inh 0.024
CYP2c9-sub 0.898
CYP2d6-inh 0.009
CYP2d6-sub 0.298
CYP3a4-inh 0.008
CYP3a4-sub 0.106
CL 12.708
T12 0.927
hERG 0.01
Ames 0.225
ROA 0.531
SkinSen 0.654
Carcinogencity 0.236
EI 0.984
Respiratory 0.141
NR-Aromatase 0.009
Antiviral No
Prediction 0.837855