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Basic Information
Structure
ID
TCMI10401
Ingredient name
beta-Phellandrene
Formula
C10H16
PubChem CID
11142
InChIKey
LFJQCDVYDGGFCH-UHFFFAOYSA-N
IUPAC name
3-methylidene-6-propan-2-ylcyclohexene
Canonical SMILES
CC(C)C1CCC(=C)C=C1
Isomeric SMILES
CC(C)C1CCC(=C)C=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
136.238
Volume
167.687
Density
0.812
nHA
0
nHD
0
nRot
1
nRing
1
MaxRing
6
nHet
0
Eye Irritation
0.906
fChar
0
nRig
7
Flexibility
0.143
Stereo Centers
1
TPSA
0
logS
-4.0
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)
136.238
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.519
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.031
H-HT
0.269
DILI
0.192
AMES
0.024
Rat Oral Acute Toxicity
0.045
FDAMDD
0.83
Skin Sensitization
0.93
Carcinogencity
0.874
Eye Corrosion
0.3
Eye Irritation
0.906
Respiratory Toxicity
0.911
Bioconcentration Factors
2.154
IGC50
4.09
LC50FM
LC50DM
4.328
NR-AR
0.011
NR-AR-LBD
0.005
NR-AhR
0.006
NR-Aromatase
0.005
NR-ER
0.087
NR-ER-LBD
0.334
NR-PPAR-gamma
0.008
SR-ARE
0.678
SR-ATAD5
0.005
SR-HSE
0.878
SR-MMP
0.031
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06677
Developmental regression
1.1042337131e-03
TCMD05136
COENZYME Q10 DEFICIENCY, PRIMARY, 5
1.1083966610e-05
TCMD19134
Porokeratosis of Mibelli
1.1083966610e-05
TCMD12728
Keratoconus
1.3049241120e-02
TCMD02194
Attention deficit hyperactivity disorder
1.4098256371e-02
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