TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI05054
Ingredient name	cyclo[Ile-Met(O)-Leu-Met-Pro-Phe-Phe-Trp]
Formula	C56H75N9O9S2
PubChem CID	10558089
InChIKey	RGLVOQUKDGQVGR-MYFHKKGJSA-N
IUPAC name	(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Canonical SMILES	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C
Isomeric SMILES	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	1082.4	Volume	1093.438	Density	0.989
nHA	18	nHD	8	nRot	16
nRing	6	MaxRing	27	nHet	20
Eye Irritation	0.003	fChar	0	nRig	59
Flexibility	0.271	Stereo Centers	10	TPSA	256.87
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)	1082.4	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	18	Yes
Number of Hydrogen Bond Donors (NumHDonors)	8	Yes
Wildman-Crippen LogP value (MolLogP)	5.0	No
Number of Rotatable Bonds (NumRotatableBonds)	16	Yes

Quantitative estimation of drug-likeness : 0.081

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.046	H-HT	0.907	DILI	0.892
AMES	0.018	Rat Oral Acute Toxicity	0.993	FDAMDD	0.979
Skin Sensitization	0.213	Carcinogencity	0.22	Eye Corrosion	0.003
Eye Irritation	0.003	Respiratory Toxicity	0.07	Bioconcentration Factors	0.588
IGC50	4.09	LC50FM		LC50DM	6.004
NR-AR	0	NR-AR-LBD	0.008	NR-AhR	0.112
NR-Aromatase	0.285	NR-ER	0.4	NR-ER-LBD	0.003
NR-PPAR-gamma	0.948	SR-ARE	0.947	SR-ATAD5	0.5
SR-HSE	0.727	SR-MMP	0.8