Chemoinformaics analysis of p-hydroxyacetic acid


Molecular Weight 76.051 nRot 1
Heavy Atom Molecular Weight 72.019 nRig 1
Exact Molecular Weight 76.016 nRing 0
Solubility: LogS 0.645 nHRing 0
Solubility: LogP -1.314 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 9 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 8.41317
nHD 2 BPOL 4.88083
QED 0.424
Synth 1.988
Natural Product Likeliness 0.906
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.009
CACO-2 -5.63
MDCK 0.00668271
BBB 0.947
PPB 0.0944598
VDSS 0.266
FU 0.813229
CYP1A2-inh 0.015
CYP1A2-sub 0.064
CYP2c19-inh 0.023
CYP2c19-sub 0.059
CYP2c9-inh 0.005
CYP2c9-sub 0.284
CYP2d6-inh 0.008
CYP2d6-sub 0.203
CYP3a4-inh 0.009
CYP3a4-sub 0.028
CL 3.763
T12 0.875
hERG 0.025
Ames 0.044
ROA 0.289
SkinSen 0.323
Carcinogencity 0.037
EI 0.994
Respiratory 0.084
NR-Aromatase 0.004
Antiviral No
Prediction 0.904667