TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI00059
Ingredient name	(+)-cis-Limonene 1,2-epoxide
Formula	C10H16O
PubChem CID	6432653
InChIKey	CCEFMUBVSUDRLG-RCAUJQPQSA-N
IUPAC name	(1R,4R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
Canonical SMILES	CC(=C)C1CCC2(C(C1)O2)C
Isomeric SMILES	CC(=C)[C@@H]1CC[C@@]2(C(C1)O2)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	152.237	Volume	170.557	Density	0.892
nHA	1	nHD	0	nRot	1
nRing	2	MaxRing	7	nHet	1
Eye Irritation	0.994	fChar	0	nRig	9
Flexibility	0.111	Stereo Centers	3	TPSA	12.53
logS	-4.0	logP		logD	2.0

Drug-likeness

Lipinski rule-of-five:(All of the following data projections are from ADMET)

Term	Value	Judgment
The average molecular weight (MolWt)	152.237	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)	1	Yes

Quantitative estimation of drug-likeness : 0.415

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.03	H-HT	0.18	DILI	0.202
AMES	0.102	Rat Oral Acute Toxicity	0.016	FDAMDD	0.313
Skin Sensitization	0.612	Carcinogencity	0.373	Eye Corrosion	0.982
Eye Irritation	0.994	Respiratory Toxicity	0.755	Bioconcentration Factors	2.442
IGC50	3.604	LC50FM		LC50DM	4.946
NR-AR	0.197	NR-AR-LBD	0.007	NR-AhR	0.004
NR-Aromatase	0.023	NR-ER	0.061	NR-ER-LBD	0.017
NR-PPAR-gamma	0.032	SR-ARE	0.022	SR-ATAD5	0.007
SR-HSE	0.016	SR-MMP	0.036

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD08844	Fibrosis of pancreas	1.0212592001e-03
TCMD17919	Pancreatic Cyst	1.2090186199e-02
TCMD20418	Renal tubular disorder	1.2884665354e-02
TCMD10268	Hepatic Fibrosis, Congenital	1.3290256174e-02
TCMD00680	Adenoid Cystic Carcinoma	1.3889983895e-02

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