Trimethylurea

Details

• Internal ID: e273ef43-d0ac-4437-8e51-303cd83dc923
• Taxonomy: Organic acids and derivatives > Organic carbonic acids and derivatives > Ureas
• IUPAC Name: 1,1,3-trimethylurea
• SMILES (Canonical): CNC(=O)N(C)C
• SMILES (Isomeric): CNC(=O)N(C)C
• InChI: InChI=1S/C4H10N2O/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
• InChI Key: COSWCAGTKRUTQV-UHFFFAOYSA-N
• Popularity: 34 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀N₂O
• Molecular Weight: 102.14 g/mol
• Exact Mass: 102.079312947 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.11
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 1,1,3-Trimethylurea
• 632-14-4
• N,N,N'-Trimethylurea
• Urea, trimethyl-
• N,N'-Dimethyl-N-methylurea
• Trimethylharnstoff
• N,N',N'-Trimethylurea
• UREA, 1,1,3-TRIMETHYL-
• Trimethylharnstoff [German]
• urea, N,N,N'-trimethyl-
• EINECS 211-169-7
• NSC 409292
• BRN 1743341
• RMK4WZ573B
• NSC-409292
• 1,1,3-Trimethyl-Ure
• 1,3-Trimethylurea
• N,N'-Trimethylurea
• Trimethylurea, Pract
• 1,3,3-trimethylurea
• Urea,1,3-trimethyl-
• UNII-RMK4WZ573B
• (CH3)2NCONHCH3
• Urea, trimethyl- (8CI)
• SCHEMBL43202
• SCHEMBL17122722
• SCHEMBL21227019
• DTXSID80212548
• MFCD00014868
• NSC409292
• AKOS006221215
• LS-160769
• FT-0676080
• InChI=1/C4H10N2O/c1-5-4(7)6(2)3/h1-3H3,(H,5,7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9757	97.57%
Caco-2	+	0.5735	57.35%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5282	52.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9643	96.43%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9700	97.00%
P-glycoprotein inhibitior	-	0.9858	98.58%
P-glycoprotein substrate	-	0.9751	97.51%
CYP3A4 substrate	-	0.6226	62.26%
CYP2C9 substrate	-	0.7760	77.60%
CYP2D6 substrate	-	0.7819	78.19%
CYP3A4 inhibition	-	0.9494	94.94%
CYP2C9 inhibition	-	0.8929	89.29%
CYP2C19 inhibition	-	0.9176	91.76%
CYP2D6 inhibition	-	0.9654	96.54%
CYP1A2 inhibition	-	0.8805	88.05%
CYP2C8 inhibition	-	0.9982	99.82%
CYP inhibitory promiscuity	-	0.9186	91.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.6261	62.61%
Eye corrosion	+	0.6292	62.92%
Eye irritation	+	0.8508	85.08%
Skin irritation	-	0.5925	59.25%
Skin corrosion	-	0.8219	82.19%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7911	79.11%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.9137	91.37%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6940	69.40%
Acute Oral Toxicity (c)	III	0.7561	75.61%
Estrogen receptor binding	-	0.7818	78.18%
Androgen receptor binding	-	0.9216	92.16%
Thyroid receptor binding	-	0.7031	70.31%
Glucocorticoid receptor binding	-	0.7370	73.70%
Aromatase binding	-	0.7257	72.57%
PPAR gamma	-	0.9110	91.10%
Honey bee toxicity	-	0.8334	83.34%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.9000	90.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.16%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.23%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	84.22%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.07%	94.33%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 12435
• NPASS: NPC56899
• LOTUS: LTS0085303
• wikiData: Q69757998