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Basic Information
Basic Information
Structure Compound Image
ID TCMI01438
Ingredient name (2R)-2-[(1E,3E)-penta-1,3-dienyl]-1-[(1S)-1-phenylethyl]pyrrolidine
Formula C17H23N
PubChem CID 101415658
InChIKey SKEPMBHEDAMKTC-COYAFXHJSA-N
IUPAC name (2R)-2-[(1E,3E)-penta-1,3-dienyl]-1-[(1S)-1-phenylethyl]pyrrolidine
Canonical SMILES CC=CC=CC1CCCN1C(C)C2=CC=CC=C2
Isomeric SMILES C/C=C/C=C/[C@H]1CCCN1[C@@H](C)C2=CC=CC=C2
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 241.37 Volume 283.29 Density 0.851
nHA 1 nHD 0 nRot 4
nRing 2 MaxRing 6 nHet 1
Eye Irritation 0.681 fChar 0 nRig 13
Flexibility 0.308 Stereo Centers 2 TPSA 3.24
logS -2.0 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) 241.37 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) 4 Yes
Quantitative estimation of drug-likeness  :  0.709
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.114 H-HT 0.939 DILI 0.883
AMES 0.061 Rat Oral Acute Toxicity 0.015 FDAMDD 0.969
Skin Sensitization 0.76 Carcinogencity 0.187 Eye Corrosion 0.758
Eye Irritation 0.681 Respiratory Toxicity 0.938 Bioconcentration Factors 2.682
IGC50 4.128 LC50FM LC50DM 4.707
NR-AR 0 NR-AR-LBD 0.001 NR-AhR 0.003
NR-Aromatase 0.003 NR-ER 0.487 NR-ER-LBD 0.171
NR-PPAR-gamma 0.005 SR-ARE 0.576 SR-ATAD5 0.002
SR-HSE 0.009 SR-MMP 0.029
Basic Information
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