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Basic Information
Structure
ID
TCMI11750
Ingredient name
(S)-sulforaphane
Formula
C6H11NOS2
PubChem CID
10419733
InChIKey
SUVMJBTUFCVSAD-JTQLQIEISA-N
IUPAC name
1-isothiocyanato-4-[(S)-methylsulfinyl]butane
Canonical SMILES
CS(=O)CCCCN=C=S
Isomeric SMILES
C[S@](=O)CCCCN=C=S
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
177.3
Volume
163.864
Density
1.08
nHA
2
nHD
0
nRot
5
nRing
0
MaxRing
0
nHet
4
Eye Irritation
0.947
fChar
0
nRig
3
Flexibility
1.667
Stereo Centers
1
TPSA
29.43
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)
177.3
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.359
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.004
H-HT
0.383
DILI
0.723
AMES
0.254
Rat Oral Acute Toxicity
0.709
FDAMDD
0.061
Skin Sensitization
0.368
Carcinogencity
0.913
Eye Corrosion
0.574
Eye Irritation
0.947
Respiratory Toxicity
0.901
Bioconcentration Factors
0.18
IGC50
4.711
LC50FM
LC50DM
5.294
NR-AR
0.002
NR-AR-LBD
0.042
NR-AhR
0.748
NR-Aromatase
0.395
NR-ER
0.208
NR-ER-LBD
0.002
NR-PPAR-gamma
0.07
SR-ARE
0.977
SR-ATAD5
0.007
SR-HSE
0.726
SR-MMP
0.688
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10673
HIV Infections
1.0004547062e-05
TCMD15397
mononeuropathies
1.0016214310e-05
TCMD08730
Feminization
1.0024407006e-04
TCMD04990
Ciliophora Infections
1.0030996636e-02
TCMD21572
Sinus Arrest, Cardiac
1.0047661335e-09
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