TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI25173
Ingredient name	Hexyl benzoate
Formula	C13H18O2
PubChem CID	23235
InChIKey	UUGLJVMIFJNVFH-UHFFFAOYSA-N
IUPAC name	hexyl benzoate
Canonical SMILES	CCCCCCOC(=O)C1=CC=CC=C1
Isomeric SMILES	CCCCCCOC(=O)C1=CC=CC=C1

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	206.285	Volume	231.882	Density	0.889
nHA	2	nHD	0	nRot	7
nRing	1	MaxRing	6	nHet	2
Eye Irritation	0.991	fChar	0	nRig	7
Flexibility	1	Stereo Centers	0	TPSA	26.3
logS	-5.0	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)	206.285	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	2	Yes
Number of Hydrogen Bond Donors (NumHDonors)	0	Yes
Wildman-Crippen LogP value (MolLogP)	4.0	No
Number of Rotatable Bonds (NumRotatableBonds)	7	Yes

Quantitative estimation of drug-likeness : 0.526

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.193	H-HT	0.009	DILI	0.199
AMES	0.005	Rat Oral Acute Toxicity	0.013	FDAMDD	0.008
Skin Sensitization	0.833	Carcinogencity	0.16	Eye Corrosion	0.288
Eye Irritation	0.991	Respiratory Toxicity	0.124	Bioconcentration Factors	0.65
IGC50	4.68	LC50FM		LC50DM	4.494
NR-AR	0.027	NR-AR-LBD	0.005	NR-AhR	0.063
NR-Aromatase	0.031	NR-ER	0.7	NR-ER-LBD	0.096
NR-PPAR-gamma	0.008	SR-ARE	0.026	SR-ATAD5	0.351
SR-HSE	0.42	SR-MMP	0.072

Related Diseases

ID	Disease	P_value
TCMD18509	Peritoneal Neoplasms	1.0185759545e-02
TCMD23630	Ulnar Neuropathies	1.0385468065e-02
TCMD04925	Chronic venous insufficiency	1.0474661324e-04
TCMD20092	reactive arthritis	1.0536411785e-02
TCMD19645	Protein Deficiency	1.0766649559e-03

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