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Basic Information
Basic Information
Structure Compound Image
ID TCMI00552
Ingredient name (-)-Camphor
Formula C10H16O
PubChem CID 444294
InChIKey DSSYKIVIOFKYAU-OIBJUYFYSA-N
IUPAC name (1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Canonical SMILES CC1(C2CCC1(C(=O)C2)C)C
Isomeric SMILES C[C@]12CC[C@H](C1(C)C)CC2=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 152.12 Volume 170.557 Density 0.892
nHA 1 nHD 0 nRot 0
nRing 2 MaxRing 6 nHet 1
Eye Irritation 0.975 fChar 0 nRig 9
Flexibility 0 Stereo Centers 2 TPSA 17.07
logS -2.0 logP logD 2.0
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) 152.12 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.521
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.009 H-HT 0.242 DILI 0.043
AMES 0.035 Rat Oral Acute Toxicity 0.777 FDAMDD 0.492
Skin Sensitization 0.192 Carcinogencity 0.888 Eye Corrosion 0.982
Eye Irritation 0.975 Respiratory Toxicity 0.972 Bioconcentration Factors 0.457
IGC50 2.318 LC50FM LC50DM 3.506
NR-AR 0.503 NR-AR-LBD 0.142 NR-AhR 0.009
NR-Aromatase 0.039 NR-ER 0.207 NR-ER-LBD 0.178
NR-PPAR-gamma 0.002 SR-ARE 0.025 SR-ATAD5 0.023
SR-HSE 0.022 SR-MMP 0.049
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19019 Polycythemia Vera 1.0034617095e-02
TCMD20358 Renal Aminoacidurias 1.0038846910e-03
TCMD03931 Cecal Disease 1.0062902876e-04
TCMD05801 COPPER TOXICOSIS, IDIOPATHIC 1.0084673975e-03
TCMD14694 Menkes Kinky Hair Syndrome 1.0084673975e-03
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