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Basic Information
Structure
ID
TCMI17983
Ingredient name
Benzyl isothiocyanate
Formula
C8H7NS
PubChem CID
2346
InChIKey
MDKCFLQDBWCQCV-UHFFFAOYSA-N
IUPAC name
isothiocyanatomethylbenzene
Canonical SMILES
C1=CC=C(C=C1)CN=C=S
Isomeric SMILES
C1=CC=C(C=C1)CN=C=S
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
149.21
Volume
154.691
Density
0.963
nHA
1
nHD
0
nRot
2
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.989
fChar
0
nRig
8
Flexibility
0.25
Stereo Centers
0
TPSA
12.36
logS
-3.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
149.21
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.464
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.003
H-HT
0.027
DILI
0.444
AMES
0.256
Rat Oral Acute Toxicity
0.704
FDAMDD
0.151
Skin Sensitization
0.917
Carcinogencity
0.101
Eye Corrosion
0.957
Eye Irritation
0.989
Respiratory Toxicity
0.945
Bioconcentration Factors
1.946
IGC50
5.373
LC50FM
LC50DM
6.271
NR-AR
0.003
NR-AR-LBD
0.246
NR-AhR
0.913
NR-Aromatase
0.86
NR-ER
0.715
NR-ER-LBD
0.461
NR-PPAR-gamma
0.981
SR-ARE
0.669
SR-ATAD5
0.052
SR-HSE
0.972
SR-MMP
0.955
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14169
Malignant neoplasm of mouth
1.0015941357e-02
TCMD03259
Breast Neoplasms, Male
1.0038487305e-02
TCMD09823
Gram-Positive Bacterial Infections
1.0094941531e-02
TCMD00562
Acute pulmonary embolism
1.0109028498e-02
TCMD00775
Adrenal Cortical Carcinoma
1.0109028498e-02
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