TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI00878
Ingredient name	(S)-14-Methylhexadecanoic acid
Formula	C17H34O2
PubChem CID	16039117
InChIKey	FXUKWLSZZHVEJD-INIZCTEOSA-N
IUPAC name	(14S)-14-methylhexadecanoic acid
Canonical SMILES	CCC(C)CCCCCCCCCCCCC(=O)O
Isomeric SMILES	CC[C@H](C)CCCCCCCCCCCCC(=O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	270.5	Volume	317.532	Density	0.851
nHA	2	nHD	1	nRot	14
nRing	0	MaxRing	0	nHet	2
Eye Irritation	0.963	fChar	0	nRig	1
Flexibility	14	Stereo Centers	1	TPSA	37.3
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)	270.5	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	2	Yes
Number of Hydrogen Bond Donors (NumHDonors)	1	Yes
Wildman-Crippen LogP value (MolLogP)	7.0	No
Number of Rotatable Bonds (NumRotatableBonds)	14	Yes

Quantitative estimation of drug-likeness : 0.405

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.038	H-HT	0.035	DILI	0.048
AMES	0.006	Rat Oral Acute Toxicity	0.02	FDAMDD	0.031
Skin Sensitization	0.925	Carcinogencity	0.102	Eye Corrosion	0.978
Eye Irritation	0.963	Respiratory Toxicity	0.909	Bioconcentration Factors	1.284
IGC50	4.961	LC50FM		LC50DM	4.298
NR-AR	0.116	NR-AR-LBD	0.003	NR-AhR	0.004
NR-Aromatase	0.03	NR-ER	0.263	NR-ER-LBD	0.018
NR-PPAR-gamma	0.975	SR-ARE	0.127	SR-ATAD5	0.003
SR-HSE	0.156	SR-MMP	0.183

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD23350	Transient Cerebral Ischemia	1.0267621525e-02
TCMD09995	Hashimoto Disease	1.0302544565e-02
TCMD13068	Left Ventricular Hypertrophy	1.0366693280e-04
TCMD12349	Intrahepatic Cholestasis of Pregnancy	1.0385869266e-04
TCMD17629	Osteoporosis, Age-Related	1.0385869266e-04

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