TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI01750
Ingredient name	2-(2'-Hydroxytetracosanoylamino)-octadecane-1,3,4-triol
Formula	C42H85NO5
PubChem CID	10212035
InChIKey	ZFUXWVVVWGWGPQ-QLLOZFISSA-N
IUPAC name	(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O
Isomeric SMILES	CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	684.144	Volume	787.299	Density	0.868
nHA	6	nHD	5	nRot	40
nRing	0	MaxRing	0	nHet	6
Eye Irritation	0.731	fChar	0	nRig	1
Flexibility	40	Stereo Centers	4	TPSA	110.02
logS	-4.0	logP		logD	5.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	684.144	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	6	Yes
Number of Hydrogen Bond Donors (NumHDonors)	5	Yes
Wildman-Crippen LogP value (MolLogP)	13.0	No
Number of Rotatable Bonds (NumRotatableBonds)	40	Yes

Quantitative estimation of drug-likeness : 0.041

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.906	H-HT	0.02	DILI	0.04
AMES	0.009	Rat Oral Acute Toxicity	0.003	FDAMDD	0.017
Skin Sensitization	0.971	Carcinogencity	0.007	Eye Corrosion	0.016
Eye Irritation	0.731	Respiratory Toxicity	0.813	Bioconcentration Factors	0.058
IGC50	7.08	LC50FM		LC50DM	6.389
NR-AR	0.372	NR-AR-LBD	0.001	NR-AhR	0.002
NR-Aromatase	0.072	NR-ER	0.343	NR-ER-LBD	0.218
NR-PPAR-gamma	0.941	SR-ARE	0.3	SR-ATAD5	0.001
SR-HSE	0.766	SR-MMP	0.063