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Basic Information
Basic Information
Structure Compound Image
ID TCMI11443
Ingredient name 4-Chlorophenol
Formula C6H5ClO
PubChem CID 4684
InChIKey WXNZTHHGJRFXKQ-UHFFFAOYSA-N
IUPAC name 4-chlorophenol
Canonical SMILES C1=CC(=CC=C1O)Cl
Isomeric SMILES C1=CC(=CC=C1O)Cl
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 128.55 Volume 119.868 Density 1.068
nHA 1 nHD 1 nRot 0
nRing 1 MaxRing 6 nHet 2
Eye Irritation 0.994 fChar 0 nRig 6
Flexibility 0 Stereo Centers 0 TPSA 20.23
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) 128.55 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.567
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.04 H-HT 0.044 DILI 0.079
AMES 0.045 Rat Oral Acute Toxicity 0.892 FDAMDD 0.026
Skin Sensitization 0.637 Carcinogencity 0.545 Eye Corrosion 0.965
Eye Irritation 0.994 Respiratory Toxicity 0.474 Bioconcentration Factors 1.106
IGC50 3.75 LC50FM LC50DM 4.646
NR-AR 0.018 NR-AR-LBD 0.005 NR-AhR 0.077
NR-Aromatase 0.009 NR-ER 0.547 NR-ER-LBD 0.622
NR-PPAR-gamma 0.002 SR-ARE 0.157 SR-ATAD5 0.068
SR-HSE 0.118 SR-MMP 0.693
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22759 Synucleinopathies 1.0016525128e-02
TCMD19798 Psychophysiologic Disorders 1.0029140656e-04
TCMD10651 Histiocytoma, Malignant Fibrous 1.0047131568e-02
TCMD08142 Esophageal carcinoma 1.0073145119e-03
TCMD06349 Degenerative polyarthritis 1.0073664163e-07
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