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Basic Information
Basic Information
Structure Compound Image
ID TCMI07465
Ingredient name 2-Benzylideneoctanal
Formula C15H20O
PubChem CID 1715135
InChIKey GUUHFMWKWLOQMM-QINSGFPZSA-N
IUPAC name (2Z)-2-benzylideneoctanal
Canonical SMILES CCCCCCC(=CC1=CC=CC=C1)C=O
Isomeric SMILES CCCCCC/C(=C/C1=CC=CC=C1)/C=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 216.324 Volume 255.048 Density 0.847
nHA 1 nHD 0 nRot 7
nRing 1 MaxRing 6 nHet 1
Eye Irritation 0.986 fChar 0 nRig 8
Flexibility 0.875 Stereo Centers 0 TPSA 17.07
logS -5.0 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) 216.324 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.378
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.006 H-HT 0.892 DILI 0.56
AMES 0.745 Rat Oral Acute Toxicity 0.009 FDAMDD 0.063
Skin Sensitization 0.923 Carcinogencity 0.526 Eye Corrosion 0.952
Eye Irritation 0.986 Respiratory Toxicity 0.931 Bioconcentration Factors 1.678
IGC50 4.669 LC50FM LC50DM 4.709
NR-AR 0.004 NR-AR-LBD 0.009 NR-AhR 0.071
NR-Aromatase 0.921 NR-ER 0.562 NR-ER-LBD 0.085
NR-PPAR-gamma 0.949 SR-ARE 0.167 SR-ATAD5 0.019
SR-HSE 0.077 SR-MMP 0.345
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD20115 Rectal Carcinoma 1.0177075754e-02
TCMD20475 Respiratory syncytial virus (RSV) infection in conditions classified elsewhere and of unspecified site 1.0350382149e-02
TCMD10293 Hepatitis A 1.0568901241e-02
TCMD00571 Acute respiratory distress 1.0737760861e-03
TCMD16982 NONAKA MYOPATHY 1.1185768221e-03
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