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Basic Information
Basic Information
Structure Compound Image
ID TCMI07627
Ingredient name 2-Carene
Formula C10H16
PubChem CID 79044
InChIKey IBVJWOMJGCHRRW-UHFFFAOYSA-N
IUPAC name 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
Canonical SMILES CC1=CC2C(C2(C)C)CC1
Isomeric SMILES CC1=CC2C(C2(C)C)CC1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 136.23 Volume 161.767 Density 0.842
nHA 0 nHD 0 nRot 0
nRing 2 MaxRing 7 nHet 0
Eye Irritation 0.641 fChar 0 nRig 8
Flexibility 0 Stereo Centers 2 TPSA 0
logS -5.0 logP logD 4.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 136.23 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) 0 Yes
Quantitative estimation of drug-likeness  :  0.449
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.007 H-HT 0.334 DILI 0.198
AMES 0.007 Rat Oral Acute Toxicity 0.1 FDAMDD 0.316
Skin Sensitization 0.086 Carcinogencity 0.048 Eye Corrosion 0.305
Eye Irritation 0.641 Respiratory Toxicity 0.839 Bioconcentration Factors 2.958
IGC50 3.813 LC50FM LC50DM 6.614
NR-AR 0.002 NR-AR-LBD 0.003 NR-AhR 0.007
NR-Aromatase 0.005 NR-ER 0.143 NR-ER-LBD 0.235
NR-PPAR-gamma 0.003 SR-ARE 0.02 SR-ATAD5 0.004
SR-HSE 0.221 SR-MMP 0.189
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14130 Malignant neoplasm of breast 1.0261531106e-04
TCMD13463 Livedo Reticularis 1.0482583564e-03
TCMD17122 Obstetric Labor Complications 1.0482583564e-03
TCMD03670 Cardiomyopathy dilated with Woolly hair and keratoderma 1.0722826211e-02
TCMD14227 Malignant Peripheral Nerve Sheath Tumor 1.0940187011e-02
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