Chemoinformaics analysis of 2-Hydroxyphenylpropanoic acid


Molecular Weight 166.176 nRot 2
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -0.956 nHRing 0
Solubility: LogP 1.581 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 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 9 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 24.1039
nHD 2 BPOL 10.9001
QED 0.701
Synth 2.341
Natural Product Likeliness 0.273
NR-PPAR-gamma 0.862
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.015
HIA 0.006
CACO-2 -4.891
MDCK 0.0000286
BBB 0.23
PPB 0.872496
VDSS 0.326
FU 0.0942521
CYP1A2-inh 0.026
CYP1A2-sub 0.28
CYP2c19-inh 0.027
CYP2c19-sub 0.135
CYP2c9-inh 0.026
CYP2c9-sub 0.948
CYP2d6-inh 0.006
CYP2d6-sub 0.204
CYP3a4-inh 0.01
CYP3a4-sub 0.08
CL 2.122
T12 0.887
hERG 0.01
Ames 0.014
ROA 0.456
SkinSen 0.29
Carcinogencity 0.093
EI 0.955
Respiratory 0.36
NR-Aromatase 0.011
Antiviral No
Prediction 0.880056