3,3',3''-[Nitrilotris(methylene)]tri(oxolan-2-one)

Details

• Internal ID: f7c24e69-306f-42ab-bc7a-e81707b763d7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: 3-[[bis[(2-oxooxolan-3-yl)methyl]amino]methyl]oxolan-2-one
• SMILES (Canonical): C1COC(=O)C1CN(CC2CCOC2=O)CC3CCOC3=O
• SMILES (Isomeric): C1COC(=O)C1CN(CC2CCOC2=O)CC3CCOC3=O
• InChI: InChI=1S/C15H21NO6/c17-13-10(1-4-20-13)7-16(8-11-2-5-21-14(11)18)9-12-3-6-22-15(12)19/h10-12H,1-9H2
• InChI Key: HBWSHUSCJAVGEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₆
• Molecular Weight: 311.33 g/mol
• Exact Mass: 311.13688739 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.02
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 3,3',3''-[Nitrilotris(methylene)]tri(oxolan-2-one)
• DTXSID40760095

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8127	81.27%
Caco-2	+	0.5505	55.05%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6041	60.41%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9637	96.37%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8620	86.20%
P-glycoprotein substrate	-	0.9595	95.95%
CYP3A4 substrate	-	0.6321	63.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3902	39.02%
CYP3A4 inhibition	-	0.9455	94.55%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.8606	86.06%
CYP2D6 inhibition	-	0.8499	84.99%
CYP1A2 inhibition	-	0.7130	71.30%
CYP2C8 inhibition	-	0.9856	98.56%
CYP inhibitory promiscuity	-	0.9810	98.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9410	94.10%
Carcinogenicity (trinary)	Non-required	0.5607	56.07%
Eye corrosion	-	0.8497	84.97%
Eye irritation	+	0.9307	93.07%
Skin irritation	-	0.7132	71.32%
Skin corrosion	-	0.8894	88.94%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7468	74.68%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8974	89.74%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4739	47.39%
Acute Oral Toxicity (c)	III	0.6062	60.62%
Estrogen receptor binding	-	0.5584	55.84%
Androgen receptor binding	-	0.5719	57.19%
Thyroid receptor binding	-	0.6612	66.12%
Glucocorticoid receptor binding	-	0.6474	64.74%
Aromatase binding	-	0.6023	60.23%
PPAR gamma	-	0.5835	58.35%
Honey bee toxicity	-	0.8663	86.63%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.5132	51.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.84%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.04%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.26%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.25%	96.09%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.59%	80.96%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.00%	97.25%

Plants that contains it

• Bellendena montana

Cross-Links

• PubChem: 71331517
• LOTUS: LTS0231318
• wikiData: Q82714446