TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI04381
Ingredient name	Hexanophenone
Formula	C12H16O
PubChem CID	70337
InChIKey	MAHPVQDVMLWUAG-UHFFFAOYSA-N
IUPAC name	1-phenylhexan-1-one
Canonical SMILES	CCCCCC(=O)C1=CC=CC=C1
Isomeric SMILES	CCCCCC(=O)C1=CC=CC=C1

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	176.259	Volume	205.796	Density	0.856
nHA	1	nHD	0	nRot	5
nRing	1	MaxRing	6	nHet	1
Eye Irritation	0.99	fChar	0	nRig	7
Flexibility	0.714	Stereo Centers	0	TPSA	17.07
logS	-4.0	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)	176.259	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	1	Yes
Number of Hydrogen Bond Donors (NumHDonors)	0	Yes
Wildman-Crippen LogP value (MolLogP)	4.0	No
Number of Rotatable Bonds (NumRotatableBonds)	5	Yes

Quantitative estimation of drug-likeness : 0.496

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.069	H-HT	0.03	DILI	0.361
AMES	0.032	Rat Oral Acute Toxicity	0.258	FDAMDD	0.018
Skin Sensitization	0.349	Carcinogencity	0.214	Eye Corrosion	0.438
Eye Irritation	0.99	Respiratory Toxicity	0.29	Bioconcentration Factors	1.113
IGC50	4.231	LC50FM		LC50DM	4.179
NR-AR	0.009	NR-AR-LBD	0.004	NR-AhR	0.032
NR-Aromatase	0.025	NR-ER	0.83	NR-ER-LBD	0.014
NR-PPAR-gamma	0.014	SR-ARE	0.115	SR-ATAD5	0.175
SR-HSE	0.52	SR-MMP	0.061

Related Diseases

ID	Disease	P_value
TCMD00737	Adenovirus Infections, Human	1.0005180592e-02
TCMD07465	Elephantiasis, Filarial	1.0005180592e-02
TCMD17823	Oxyuriasis	1.0005180592e-02
TCMD12423	Iridocyclitis	1.0013959625e-02
TCMD18199	PAROXYSMAL EXTREME PAIN DISORDER	1.0050766533e-05

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