TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI28002
Ingredient name	Lycopsamine
Formula	C15H25NO5
PubChem CID	107938
InChIKey	SFVVQRJOGUKCEG-ZGFBFQLVSA-N
IUPAC name	[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Canonical SMILES	CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
Isomeric SMILES	C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	299.367	Volume	300.558	Density	0.995
nHA	6	nHD	3	nRot	6
nRing	2	MaxRing	8	nHet	6
Eye Irritation	0.045	fChar	0	nRig	10
Flexibility	0.6	Stereo Centers	4	TPSA	90.23
logS	-1.0	logP		logD	1.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	299.367	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	6	Yes
Number of Hydrogen Bond Donors (NumHDonors)	3	Yes
Wildman-Crippen LogP value (MolLogP)	1.0	No
Number of Rotatable Bonds (NumRotatableBonds)	6	Yes

Quantitative estimation of drug-likeness : 0.476

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.018	H-HT	0.177	DILI	0.477
AMES	0.019	Rat Oral Acute Toxicity	0.867	FDAMDD	0.91
Skin Sensitization	0.076	Carcinogencity	0.973	Eye Corrosion	0.004
Eye Irritation	0.045	Respiratory Toxicity	0.922	Bioconcentration Factors	0.426
IGC50	1.952	LC50FM		LC50DM	2.83
NR-AR	0.086	NR-AR-LBD	0.003	NR-AhR	0.017
NR-Aromatase	0.008	NR-ER	0.127	NR-ER-LBD	0.006
NR-PPAR-gamma	0.005	SR-ARE	0.108	SR-ATAD5	0.01
SR-HSE	0.009	SR-MMP	0.025

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD07488	Emery-Dreifuss Muscular Dystrophy	1.1341613148e-02
TCMD18880	Pleomorphic Adenoma Carcinoma	1.1583792833e-03
TCMD17916	Pancreatic carcinoma, familial	1.1878603524e-02
TCMD11342	Hypophosphatasia	1.2426578497e-02
TCMD15716	Muscular Dystrophy, Emery-Dreifuss	1.2426578497e-02

«
1
2
3
…
13
»

BACK