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Basic Information
Basic Information
Structure Compound Image
ID TCMI03565
Ingredient name 1,3,5-Tributyl-1,3,5-triazinane
Formula C15H33N3
PubChem CID 83069
InChIKey OIQDTXAPPNRLAS-UHFFFAOYSA-N
IUPAC name 1,3,5-tributyl-1,3,5-triazinane
Canonical SMILES CCCCN1CN(CN(C1)CCCC)CCCC
Isomeric SMILES CCCCN1CN(CN(C1)CCCC)CCCC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 255.44 Volume 292.43 Density 0.873
nHA 3 nHD 0 nRot 9
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.961 fChar 0 nRig 6
Flexibility 1.5 Stereo Centers 0 TPSA 9.72
logS -3.0 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) 255.44 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.626
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.102 H-HT 0.514 DILI 0.14
AMES 0.097 Rat Oral Acute Toxicity 0.848 FDAMDD 0.024
Skin Sensitization 0.947 Carcinogencity 0.026 Eye Corrosion 0.964
Eye Irritation 0.961 Respiratory Toxicity 0.985 Bioconcentration Factors 0.836
IGC50 3.171 LC50FM LC50DM 3.127
NR-AR 0.036 NR-AR-LBD 0.003 NR-AhR 0.003
NR-Aromatase 0.006 NR-ER 0.099 NR-ER-LBD 0.006
NR-PPAR-gamma 0.005 SR-ARE 0.149 SR-ATAD5 0.004
SR-HSE 0.096 SR-MMP 0.008
Basic Information
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