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Basic Information
Structure
ID
TCMI07704
Ingredient name
2-Dodecylbenzenesulfonic acid
Formula
C18H30O3S
PubChem CID
25457
InChIKey
WBIQQQGBSDOWNP-UHFFFAOYSA-N
IUPAC name
2-dodecylbenzenesulfonic acid
Canonical SMILES
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
Isomeric SMILES
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
326.5
Volume
348.298
Density
0.937
nHA
3
nHD
1
nRot
12
nRing
1
MaxRing
6
nHet
4
Eye Irritation
0.939
fChar
0
nRig
8
Flexibility
1.5
Stereo Centers
0
TPSA
54.37
logS
-2.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
326.5
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
12
Yes
Quantitative estimation of drug-likeness
:
0.413
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.178
H-HT
0.009
DILI
0.035
AMES
0.019
Rat Oral Acute Toxicity
0.009
FDAMDD
0.025
Skin Sensitization
0.944
Carcinogencity
0.048
Eye Corrosion
0.998
Eye Irritation
0.939
Respiratory Toxicity
0.948
Bioconcentration Factors
1.862
IGC50
5.308
LC50FM
LC50DM
4.897
NR-AR
0.001
NR-AR-LBD
0.002
NR-AhR
0.089
NR-Aromatase
0.034
NR-ER
0.558
NR-ER-LBD
0.714
NR-PPAR-gamma
0.737
SR-ARE
0.398
SR-ATAD5
0.004
SR-HSE
0.061
SR-MMP
0.834
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD07161
Ductus Arteriosus, Patent
1.0245108226e-02
TCMD20884
Saldino-Noonan Syndrome
1.0354003414e-04
TCMD03136
Brain Damage, Chronic
1.0361810200e-02
TCMD14276
Malignant Vaginal Neoplasm
1.0361810200e-02
TCMD09128
Fundus Dystrophy
1.0366436499e-03
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