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Basic Information
Structure
ID
TCMI03629
Ingredient name
Safrole
Formula
C10H10O2
PubChem CID
5144
InChIKey
ZMQAAUBTXCXRIC-UHFFFAOYSA-N
IUPAC name
5-prop-2-enyl-1,3-benzodioxole
Canonical SMILES
C=CCC1=CC2=C(C=C1)OCO2
Isomeric SMILES
C=CCC1=CC2=C(C=C1)OCO2
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
162.188
Volume
171.438
Density
0.945
nHA
2
nHD
0
nRot
2
nRing
2
MaxRing
9
nHet
2
Eye Irritation
0.914
fChar
0
nRig
11
Flexibility
0.182
Stereo Centers
0
TPSA
18.46
logS
-4.0
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)
162.188
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
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
:
0.62
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.023
H-HT
0.043
DILI
0.069
AMES
0.069
Rat Oral Acute Toxicity
0.025
FDAMDD
0.183
Skin Sensitization
0.722
Carcinogencity
0.937
Eye Corrosion
0.296
Eye Irritation
0.914
Respiratory Toxicity
0.268
Bioconcentration Factors
2.165
IGC50
3.214
LC50FM
LC50DM
4.511
NR-AR
0.526
NR-AR-LBD
0.247
NR-AhR
0.89
NR-Aromatase
0.016
NR-ER
0.514
NR-ER-LBD
0.01
NR-PPAR-gamma
0.002
SR-ARE
0.052
SR-ATAD5
0.628
SR-HSE
0.126
SR-MMP
0.091
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD05975
Cranial nerve diseases
1.0018893210e-02
TCMD14591
Melanocytic nevus of skin
1.0018893210e-02
TCMD16134
Nasopharyngitis
1.0018893210e-02
TCMD17288
Oncocytic Neoplasm
1.0018893210e-02
TCMD01363
Amnesia, Retrograde
1.0019543517e-02
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