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Basic Information
Basic Information
Structure Compound Image
ID TCMI03842
Ingredient name 3,7,11-Trimethyldodeca-1,6,10-triene
Formula C15H26
PubChem CID 12097319
InChIKey YSNRTFFURISHOU-NTCAYCPXSA-N
IUPAC name (6E)-3,7,11-trimethyldodeca-1,6,10-triene
Canonical SMILES CC(CCC=C(C)CCC=C(C)C)C=C
Isomeric SMILES CC(CC/C=C(\C)/CCC=C(C)C)C=C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 206.373 Volume 260.087 Density 0.793
nHA 0 nHD 0 nRot 7
nRing 0 MaxRing 0 nHet 0
Eye Irritation 0.978 fChar 0 nRig 3
Flexibility 2.333 Stereo Centers 1 TPSA 0
logS -6.0 logP logD 5.0
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) 206.373 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.497
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.356 DILI 0.012
AMES 0.003 Rat Oral Acute Toxicity 0.006 FDAMDD 0.06
Skin Sensitization 0.877 Carcinogencity 0.049 Eye Corrosion 0.478
Eye Irritation 0.978 Respiratory Toxicity 0.019 Bioconcentration Factors 3.377
IGC50 4.261 LC50FM LC50DM 6.125
NR-AR 0.005 NR-AR-LBD 0.003 NR-AhR 0.01
NR-Aromatase 0.005 NR-ER 0.066 NR-ER-LBD 0.345
NR-PPAR-gamma 0.003 SR-ARE 0.104 SR-ATAD5 0.004
SR-HSE 0.611 SR-MMP 0.227
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD02153 ATRICHIA WITH PAPULAR LESIONS 1.0011492392e-02
TCMD16621 Neuroepithelioma 1.0035051194e-03
TCMD17891 Pancreatic adenocarcinoma metastatic 1.0035051194e-03
TCMD22178 Sporadic Breast Cancer 1.0035051194e-03
TCMD14161 Malignant neoplasm of liver 1.0059478882e-04
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