Chemoinformaics analysis of 2-(2,5-DIHYDROXYPHENYL)ACETIC ACID


Molecular Weight 168.148 nRot 2
Heavy Atom Molecular Weight 160.084 nRig 17
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS -5.183 nHRing 0
Solubility: LogP 18.811 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 0.046
Synth 4.127
Natural Product Likeliness 0.866
NR-PPAR-gamma 0.326
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.339
HIA 0.014
CACO-2 -5.024
MDCK 0.00000983
BBB 0.001
PPB 0.980142
VDSS 19.121
FU 0.0635146
CYP1A2-inh 0.057
CYP1A2-sub 0.114
CYP2c19-inh 0.099
CYP2c19-sub 0.104
CYP2c9-inh 0.194
CYP2c9-sub 0.998
CYP2d6-inh 0.001
CYP2d6-sub 0.098
CYP3a4-inh 0.336
CYP3a4-sub 0.119
CL 6.926
T12 0
hERG 0.949
Ames 0
ROA 0.003
SkinSen 0.995
Carcinogencity 0.309
EI 0.01
Respiratory 0
NR-Aromatase 0.333
Antiviral No
Prediction 0.869173