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Basic Information
Structure
ID
TCMI03365
Ingredient name
1,2,3,6-Tetrahydropyridine
Formula
C5H9N
PubChem CID
12750
InChIKey
FTAHXMZRJCZXDL-UHFFFAOYSA-N
IUPAC name
1,2,3,6-tetrahydropyridine
Canonical SMILES
C1CNCC=C1
Isomeric SMILES
C1CNCC=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
83.13
Volume
94.84
Density
0.876
nHA
1
nHD
1
nRot
0
nRing
1
MaxRing
6
nHet
1
Eye Irritation
0.894
fChar
0
nRig
6
Flexibility
0
Stereo Centers
0
TPSA
12.03
logS
1.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
83.13
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.421
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.013
H-HT
0.113
DILI
0.025
AMES
0.124
Rat Oral Acute Toxicity
0.262
FDAMDD
0.044
Skin Sensitization
0.929
Carcinogencity
0.253
Eye Corrosion
0.946
Eye Irritation
0.894
Respiratory Toxicity
0.791
Bioconcentration Factors
0.368
IGC50
1.934
LC50FM
LC50DM
3.433
NR-AR
0.007
NR-AR-LBD
0.002
NR-AhR
0.015
NR-Aromatase
0.004
NR-ER
0.071
NR-ER-LBD
0.003
NR-PPAR-gamma
0.003
SR-ARE
0.035
SR-ATAD5
0.012
SR-HSE
0.015
SR-MMP
0.004
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD07142
Drug-induced tardive dyskinesia
1.0047997571e-16
TCMD04375
Childhood Astrocytoma
1.0069975785e-06
TCMD02197
Attention Deficit-Hyperactivity Disorder 2
1.0088499140e-17
TCMD03330
Bronchopneumonia
1.0090225543e-02
TCMD20504
Reticular dysgenesis
1.0096955861e-02
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