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Basic Information
Structure
ID
TCMI07044
Ingredient name
2,4-Thujadiene
Formula
C10H14
PubChem CID
85582292
InChIKey
ZIHBFCOMWAZDMQ-UHFFFAOYSA-N
IUPAC name
2-methyl-5-propan-2-ylbicyclo[3.1.0]hexa-1,3-diene
Canonical SMILES
CC1=C2CC2(C=C1)C(C)C
Isomeric SMILES
CC1=C2CC2(C=C1)C(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
134.222
Volume
159.13
Density
0.843
nHA
0
nHD
0
nRot
1
nRing
2
MaxRing
6
nHet
0
Eye Irritation
0.315
fChar
0
nRig
7
Flexibility
0.143
Stereo Centers
1
TPSA
0
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)
134.222
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.517
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.041
H-HT
0.362
DILI
0.033
AMES
0.018
Rat Oral Acute Toxicity
0.548
FDAMDD
0.466
Skin Sensitization
0.189
Carcinogencity
0.753
Eye Corrosion
0.022
Eye Irritation
0.315
Respiratory Toxicity
0.975
Bioconcentration Factors
1.597
IGC50
2.449
LC50FM
LC50DM
3.542
NR-AR
0.163
NR-AR-LBD
0.011
NR-AhR
0.025
NR-Aromatase
0.229
NR-ER
0.077
NR-ER-LBD
0.219
NR-PPAR-gamma
0.004
SR-ARE
0.205
SR-ATAD5
0.035
SR-HSE
0.223
SR-MMP
0.031
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13799
Lymphoid interstitial pneumonia
1.0020838304e-03
TCMD14769
Metabolic Bone Disorder
1.0020838304e-03
TCMD15102
miliary tuberculosis
1.0060235279e-06
TCMD19947
Purpura, Hyperglobulinemic
1.0060235279e-06
TCMD00702
ADENOMAS AND ADENOCARCINOMAS
1.0105186393e-02
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