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Basic Information
Structure
ID
TCMI00311
Ingredient name
(+)-Pelletierine
Formula
C8H15NO
PubChem CID
10313185
InChIKey
JEIZLWNUBXHADF-QMMMGPOBSA-N
IUPAC name
1-[(2S)-piperidin-2-yl]propan-2-one
Canonical SMILES
CC(=O)CC1CCCCN1
Isomeric SMILES
CC(=O)C[C@@H]1CCCCN1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
141.21
Volume
155.518
Density
0.907
nHA
2
nHD
1
nRot
2
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.947
fChar
0
nRig
7
Flexibility
0.286
Stereo Centers
1
TPSA
29.1
logS
0.0
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)
141.21
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.624
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.014
H-HT
0.847
DILI
0.138
AMES
0.079
Rat Oral Acute Toxicity
0.754
FDAMDD
0.586
Skin Sensitization
0.911
Carcinogencity
0.9
Eye Corrosion
0.956
Eye Irritation
0.947
Respiratory Toxicity
0.93
Bioconcentration Factors
0.259
IGC50
2.124
LC50FM
LC50DM
3.354
NR-AR
0.006
NR-AR-LBD
0.002
NR-AhR
0.041
NR-Aromatase
0.004
NR-ER
0.146
NR-ER-LBD
0.003
NR-PPAR-gamma
0.003
SR-ARE
0.076
SR-ATAD5
0.015
SR-HSE
0.011
SR-MMP
0.007
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD18191
Parotid Neoplasms
1.0047978103e-02
TCMD02942
Blast Crisis
1.0133959112e-02
TCMD18112
Paraquat lung
1.0133959112e-02
TCMD12955
Laryngeal Squamous Cell Carcinoma
1.0177075754e-02
TCMD06486
Dermatitis, Phototoxic
1.0198147466e-03
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