Chemoinformaics analysis of 3,4-Dihydroxyphenyl acetic acid


Molecular Weight 168.148 nRot 2
Heavy Atom Molecular Weight 160.084 nRig 7
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS 0.037 nHRing 0
Solubility: LogP 0.563 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 0.569
Synth 1.838
Natural Product Likeliness 0.715
NR-PPAR-gamma 0.944
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.041
CACO-2 -5.317
MDCK 0.0000184
BBB 0.071
PPB 0.584599
VDSS 0.337
FU 0.336374
CYP1A2-inh 0.029
CYP1A2-sub 0.084
CYP2c19-inh 0.035
CYP2c19-sub 0.056
CYP2c9-inh 0.052
CYP2c9-sub 0.853
CYP2d6-inh 0.017
CYP2d6-sub 0.235
CYP3a4-inh 0.018
CYP3a4-sub 0.073
CL 17.407
T12 0.94
hERG 0.012
Ames 0.638
ROA 0.103
SkinSen 0.801
Carcinogencity 0.17
EI 0.964
Respiratory 0.1
NR-Aromatase 0.008
Antiviral No
Prediction 0.869173