Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI00348
Ingredient name
(Butylsulfinyl)-D-alanine
Formula
C7H15NO3S
PubChem CID
636439
InChIKey
CBFHOPPJBYHALQ-RLWMBFFFSA-N
IUPAC name
(2R)-2-amino-3-butylsulfinylpropanoic acid
Canonical SMILES
CCCCS(=O)CC(C(=O)O)N
Isomeric SMILES
CCCCS(=O)C[C@@H](C(=O)O)N
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
193.26
Volume
182.868
Density
1.056
nHA
4
nHD
3
nRot
6
nRing
0
MaxRing
0
nHet
5
Eye Irritation
0.197
fChar
0
nRig
2
Flexibility
3
Stereo Centers
2
TPSA
80.39
logS
-2.0
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)
193.26
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
-2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.619
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.014
H-HT
0.138
DILI
0.023
AMES
0.037
Rat Oral Acute Toxicity
0.033
FDAMDD
0.012
Skin Sensitization
0.127
Carcinogencity
0.645
Eye Corrosion
0.06
Eye Irritation
0.197
Respiratory Toxicity
0.381
Bioconcentration Factors
0.163
IGC50
2.644
LC50FM
LC50DM
3.187
NR-AR
0.707
NR-AR-LBD
0.004
NR-AhR
0.009
NR-Aromatase
0.008
NR-ER
0.531
NR-ER-LBD
0.005
NR-PPAR-gamma
0.037
SR-ARE
0.096
SR-ATAD5
0.004
SR-HSE
0.004
SR-MMP
0.008
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14144
Malignant neoplasm of esophagus
1.0059881543e-02
TCMD19956
Pyelitis
1.0153067549e-02
TCMD14025
Malignant Childhood Neoplasm
1.0163935612e-03
TCMD02704
Benign neoplasm of brain, unspecified
1.0265712251e-03
TCMD15539
Mucormycosis
1.0265712251e-03
«
1
2
3
…
130
»
BACK
