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Basic Information
Basic Information
Structure Compound Image
ID TCMI18647
Ingredient name Butylbenzene
Formula C10H14
PubChem CID 7705
InChIKey OCKPCBLVNKHBMX-UHFFFAOYSA-N
IUPAC name butylbenzene
Canonical SMILES CCCCC1=CC=CC=C1
Isomeric SMILES CCCCC1=CC=CC=C1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 134.11 Volume 165.05 Density 0.813
nHA 0 nHD 0 nRot 3
nRing 1 MaxRing 6 nHet 0
Eye Irritation 0.994 fChar 0 nRig 6
Flexibility 0.5 Stereo Centers 0 TPSA 0
logS -4.0 logP logD 4.0
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) 134.11 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.596
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.08 H-HT 0.04 DILI 0.042
AMES 0.01 Rat Oral Acute Toxicity 0.051 FDAMDD 0.039
Skin Sensitization 0.667 Carcinogencity 0.282 Eye Corrosion 0.972
Eye Irritation 0.994 Respiratory Toxicity 0.134 Bioconcentration Factors 2.4
IGC50 4.105 LC50FM LC50DM 4.515
NR-AR 0.011 NR-AR-LBD 0.004 NR-AhR 0.006
NR-Aromatase 0.01 NR-ER 0.338 NR-ER-LBD 0.011
NR-PPAR-gamma 0.011 SR-ARE 0.023 SR-ATAD5 0.011
SR-HSE 0.035 SR-MMP 0.021
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD23236 Tobacco Addiction 9.9754316777e-03
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