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Basic Information
Basic Information
Structure Compound Image
ID TCMI00094
Ingredient name (+)-3-Carene, 10-(acetylmethyl)-
Formula C13H20O
PubChem CID 561019
InChIKey IGPRYTURJRKOCT-UHFFFAOYSA-N
IUPAC name 4-(7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl)butan-2-one
Canonical SMILES CC(=O)CCC1=CCC2C(C1)C2(C)C
Isomeric SMILES CC(=O)CCC1=CCC2C(C1)C2(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 192.302 Volume 219.809 Density 0.874
nHA 1 nHD 0 nRot 3
nRing 2 MaxRing 7 nHet 1
Eye Irritation 0.749 fChar 0 nRig 9
Flexibility 0.333 Stereo Centers 2 TPSA 17.07
logS -4.0 logP logD 3.0
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) 192.302 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) 3 Yes
Quantitative estimation of drug-likeness  :  0.627
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.167 DILI 0.152
AMES 0.003 Rat Oral Acute Toxicity 0.01 FDAMDD 0.413
Skin Sensitization 0.281 Carcinogencity 0.721 Eye Corrosion 0.115
Eye Irritation 0.749 Respiratory Toxicity 0.07 Bioconcentration Factors 1.519
IGC50 2.744 LC50FM LC50DM 4.689
NR-AR 0.006 NR-AR-LBD 0.003 NR-AhR 0.017
NR-Aromatase 0.013 NR-ER 0.12 NR-ER-LBD 0.049
NR-PPAR-gamma 0.007 SR-ARE 0.027 SR-ATAD5 0.003
SR-HSE 0.028 SR-MMP 0.066
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD17923 Pancreatic Ductal Adenocarcinoma 1.0000094368e-03
TCMD13718 Lupus Vulgaris 1.0003562828e-03
TCMD01731 Anus Neoplasms 1.0006729454e-02
TCMD19519 Progressive bulbar palsy 1.0044892646e-04
TCMD19593 Prostate cancer recurrent 1.0045351651e-03
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