TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI07551
Ingredient name	2-Amino-4-carbamoylpentanedioic acid
Formula	C6H10N2O5
PubChem CID	5317731
InChIKey	IWLNMFOBCLVBRQ-UHFFFAOYSA-N
IUPAC name	2-amino-4-carbamoylpentanedioic acid
Canonical SMILES	C(C(C(=O)N)C(=O)O)C(C(=O)O)N
Isomeric SMILES	C(C(C(=O)N)C(=O)O)C(C(=O)O)N

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	190.15	Volume	170.368	Density	1.116
nHA	7	nHD	6	nRot	5
nRing	0	MaxRing	0	nHet	7
Eye Irritation	0.072	fChar	0	nRig	3
Flexibility	1.667	Stereo Centers	2	TPSA	143.71
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)	190.15	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	7	Yes
Number of Hydrogen Bond Donors (NumHDonors)	6	Yes
Wildman-Crippen LogP value (MolLogP)	-4.0	No
Number of Rotatable Bonds (NumRotatableBonds)	5	Yes

Quantitative estimation of drug-likeness : 0.368

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.01	H-HT	0.038	DILI	0.013
AMES	0.022	Rat Oral Acute Toxicity	0.008	FDAMDD	0.001
Skin Sensitization	0.144	Carcinogencity	0.024	Eye Corrosion	0.003
Eye Irritation	0.072	Respiratory Toxicity	0.052	Bioconcentration Factors	-0.051
IGC50	2.357	LC50FM		LC50DM	3.042
NR-AR	0.343	NR-AR-LBD	0.011	NR-AhR	0.006
NR-Aromatase	0.001	NR-ER	0.34	NR-ER-LBD	0.092
NR-PPAR-gamma	0.023	SR-ARE	0.013	SR-ATAD5	0.004
SR-HSE	0.006	SR-MMP	0.011

Related Diseases

ID	Disease	P_value
TCMD01355	Aminoaciduria	1.0134093358e-04
TCMD12643	Juvenile Myoclonic Epilepsy	1.0134093358e-04
TCMD08481	Familial Colorectal Cancer Type X	1.0299920233e-03
TCMD23130	Thyroid carcinoma	1.0399652576e-02
TCMD17636	Osteosarcoma of bone	1.0446612435e-02

«
1
2
3
…
143
»

BACK