TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI20965
Ingredient name	Cyclobarbital
Formula	C12H16N2O3
PubChem CID	5838
InChIKey	WTYGAUXICFETTC-UHFFFAOYSA-N
IUPAC name	5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
Canonical SMILES	CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2
Isomeric SMILES	CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	236.27	Volume	236.814	Density	0.997
nHA	5	nHD	2	nRot	2
nRing	2	MaxRing	6	nHet	5
Eye Irritation	0.007	fChar	0	nRig	15
Flexibility	0.133	Stereo Centers	0	TPSA	75.27
logS	-2.0	logP		logD	2.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	236.27	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	5	Yes
Number of Hydrogen Bond Donors (NumHDonors)	2	Yes
Wildman-Crippen LogP value (MolLogP)	2.0	No
Number of Rotatable Bonds (NumRotatableBonds)	2	Yes

Quantitative estimation of drug-likeness : 0.559

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.002	H-HT	0.102	DILI	0.179
AMES	0.898	Rat Oral Acute Toxicity	0.848	FDAMDD	0.127
Skin Sensitization	0.029	Carcinogencity	0.072	Eye Corrosion	0.003
Eye Irritation	0.007	Respiratory Toxicity	0.9	Bioconcentration Factors	0.105
IGC50	2.075	LC50FM		LC50DM	3.283
NR-AR	0.127	NR-AR-LBD	0.003	NR-AhR	0.027
NR-Aromatase	0.007	NR-ER	0.119	NR-ER-LBD	0.009
NR-PPAR-gamma	0.004	SR-ARE	0.121	SR-ATAD5	0.004
SR-HSE	0.018	SR-MMP	0.022

Related Diseases

ID	Disease	P_value
TCMD06519	Desmoplastic	1.0226655405e-02
TCMD11027	Hyperparathyroidism, Primary	1.0226655405e-02
TCMD14153	Malignant neoplasm of large intestine	1.0279218080e-03
TCMD08198	ESTROGEN RESISTANCE	1.0635529382e-05
TCMD01560	Anemia, Sideroblastic, 1	1.0703027095e-03

«
1
2
3
…
33
»

BACK