Chemoinformaics analysis of 2,4-Dihydroxyphenylacetic acid


Molecular Weight 168.148 nRot 2
Heavy Atom Molecular Weight 160.084 nRig 7
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS 0.189 nHRing 0
Solubility: LogP 0.614 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 6
nHA 3 APOL 21.9023
nHD 3 BPOL 8.89366
QED 0.608
Synth 1.974
Natural Product Likeliness 0.858
NR-PPAR-gamma 0.891
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.018
CACO-2 -5.424
MDCK 0.0000146
BBB 0.069
PPB 0.537515
VDSS 0.335
FU 0.393266
CYP1A2-inh 0.027
CYP1A2-sub 0.081
CYP2c19-inh 0.033
CYP2c19-sub 0.054
CYP2c9-inh 0.04
CYP2c9-sub 0.928
CYP2d6-inh 0.017
CYP2d6-sub 0.282
CYP3a4-inh 0.021
CYP3a4-sub 0.06
CL 15.673
T12 0.941
hERG 0.015
Ames 0.33
ROA 0.173
SkinSen 0.82
Carcinogencity 0.132
EI 0.952
Respiratory 0.142
NR-Aromatase 0.006
Antiviral No
Prediction 0.869173