Chemoinformaics analysis of 2,3-Dihydroxybenzoic acid


Molecular Weight 154.121 nRot 1
Heavy Atom Molecular Weight 148.073 nRig 17
Exact Molecular Weight 154.027 nRing 1
Solubility: LogS -3.186 nHRing 0
Solubility: LogP 6.224 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 18.8988
nHD 3 BPOL 6.88724
QED 0.387
Synth 3.711
Natural Product Likeliness 1.571
NR-PPAR-gamma 0.916
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.373
Pgp-sub 0.707
HIA 0.016
CACO-2 -5.195
MDCK 0.0000181
BBB 0.002
PPB 0.970003
VDSS 0.629
FU 0.0479464
CYP1A2-inh 0.953
CYP1A2-sub 0.733
CYP2c19-inh 0.589
CYP2c19-sub 0.095
CYP2c9-inh 0.76
CYP2c9-sub 0.947
CYP2d6-inh 0.943
CYP2d6-sub 0.459
CYP3a4-inh 0.235
CYP3a4-sub 0.138
CL 7.343
T12 0.644
hERG 0.028
Ames 0.078
ROA 0.416
SkinSen 0.956
Carcinogencity 0.15
EI 0.898
Respiratory 0.761
NR-Aromatase 0.036
Antiviral No
Prediction 0.794335