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Basic Information
Basic Information
Structure Compound Image
ID TCMI26096
Ingredient name 3-Hydroxy-2-methoxybenzoic acid
Formula C8H8O4
PubChem CID 13434501
InChIKey DSMHCSBCMFQGAZ-UHFFFAOYSA-N
IUPAC name 3-hydroxy-2-methoxybenzoic acid
Canonical SMILES COC1=C(C=CC=C1O)C(=O)O
Isomeric SMILES COC1=C(C=CC=C1O)C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 168.148 Volume 162.983 Density 1.031
nHA 4 nHD 2 nRot 2
nRing 1 MaxRing 6 nHet 4
Eye Irritation 0.989 fChar 0 nRig 7
Flexibility 0.286 Stereo Centers 0 TPSA 66.76
logS -1.0 logP logD 2.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 168.148 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.693
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.053 H-HT 0.218 DILI 0.81
AMES 0.014 Rat Oral Acute Toxicity 0.482 FDAMDD 0.007
Skin Sensitization 0.164 Carcinogencity 0.108 Eye Corrosion 0.043
Eye Irritation 0.989 Respiratory Toxicity 0.205 Bioconcentration Factors 0.418
IGC50 2.424 LC50FM LC50DM 3.299
NR-AR 0.02 NR-AR-LBD 0.031 NR-AhR 0.19
NR-Aromatase 0.005 NR-ER 0.133 NR-ER-LBD 0.008
NR-PPAR-gamma 0.016 SR-ARE 0.033 SR-ATAD5 0.026
SR-HSE 0.296 SR-MMP 0.037
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14318 Mannosidosis, Beta a, Lysosomal 1.1458027771e-07
TCMD09378 GELEOPHYSIC DYSPLASIA 1 1.5065882433e-05
TCMD09379 GELEOPHYSIC DYSPLASIA 2 1.5065882433e-05
TCMD07435 EHLERS-DANLOS SYNDROME, DERMATOSPARAXIS TYPE 1.8407665320e-05
TCMD22426 Stiff Skin Syndrome 3.5094670131e-05
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