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Basic Information
Basic Information
Structure Compound Image
ID TCMI02081
Ingredient name 2-(4-Tert-butylphenyl)acetaldehyde
Formula C12H16O
PubChem CID 595340
InChIKey VMLYBYNXKMHLIJ-UHFFFAOYSA-N
IUPAC name 2-(4-tert-butylphenyl)acetaldehyde
Canonical SMILES CC(C)(C)C1=CC=C(C=C1)CC=O
Isomeric SMILES CC(C)(C)C1=CC=C(C=C1)CC=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 176.259 Volume 205.796 Density 0.856
nHA 1 nHD 0 nRot 3
nRing 1 MaxRing 6 nHet 1
Eye Irritation 0.989 fChar 0 nRig 7
Flexibility 0.429 Stereo Centers 0 TPSA 17.07
logS -4.0 logP logD 3.0
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) 176.259 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.633
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.088 H-HT 0.03 DILI 0.052
AMES 0.023 Rat Oral Acute Toxicity 0.02 FDAMDD 0.068
Skin Sensitization 0.957 Carcinogencity 0.351 Eye Corrosion 0.965
Eye Irritation 0.989 Respiratory Toxicity 0.637 Bioconcentration Factors 1.784
IGC50 3.989 LC50FM LC50DM 4.721
NR-AR 0.005 NR-AR-LBD 0.004 NR-AhR 0.009
NR-Aromatase 0.015 NR-ER 0.75 NR-ER-LBD 0.023
NR-PPAR-gamma 0.041 SR-ARE 0.065 SR-ATAD5 0.004
SR-HSE 0.022 SR-MMP 0.193
Basic Information
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Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD19028 Polyglandular Type I Autoimmune Syndrome 1.0046703951e-02
TCMD07641 Endometriosis of pelvis 1.0366436499e-03
TCMD22584 Substance Dependence 1.0388829661e-02
TCMD06680 Diabetes 1.0492712008e-06
TCMD22213 Squamous cell carcinoma of skin 1.0544175071e-02
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