Deuterio 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecadeuterioheptanoate

Details

• Internal ID: 88531ec4-b685-4ec8-afac-fbe52a171b17
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: deuterio 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecadeuterioheptanoate
• SMILES (Canonical): CCCCCCC(=O)O
• SMILES (Isomeric): [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O[2H]
• InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/i1D3,2D2,3D2,4D2,5D2,6D2/hD
• InChI Key: MNWFXJYAOYHMED-AXMARENNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₂
• Molecular Weight: 144.27 g/mol
• Exact Mass: 144.187254128 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.5548	55.48%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6503	65.03%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9479	94.79%
OATP1B3 inhibitior	-	0.2471	24.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9151	91.51%
P-glycoprotein inhibitior	-	0.8644	86.44%
P-glycoprotein substrate	-	0.9726	97.26%
CYP3A4 substrate	-	0.6130	61.30%
CYP2C9 substrate	+	0.6720	67.20%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.9248	92.48%
CYP2C9 inhibition	-	0.8499	84.99%
CYP2C19 inhibition	-	0.9160	91.60%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	+	0.8034	80.34%
CYP2C8 inhibition	-	0.9116	91.16%
CYP inhibitory promiscuity	-	0.9498	94.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6935	69.35%
Carcinogenicity (trinary)	Non-required	0.6722	67.22%
Eye corrosion	+	0.9650	96.50%
Eye irritation	-	0.8035	80.35%
Skin irritation	+	0.6979	69.79%
Skin corrosion	+	0.5503	55.03%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6616	66.16%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5846	58.46%
skin sensitisation	+	0.8162	81.62%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.6507	65.07%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5536	55.36%
Acute Oral Toxicity (c)	IV	0.5379	53.79%
Estrogen receptor binding	+	0.7875	78.75%
Androgen receptor binding	-	0.9303	93.03%
Thyroid receptor binding	+	0.5826	58.26%
Glucocorticoid receptor binding	+	0.5615	56.15%
Aromatase binding	+	0.5476	54.76%
PPAR gamma	+	0.6554	65.54%
Honey bee toxicity	-	0.8297	82.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9255	92.55%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	930 nM	IC50	via Super-PRED
CHEMBL3674	Q01469	Fatty acid binding protein epidermal	802 nM	Kd	via Super-PRED
CHEMBL4422	O14842	Free fatty acid receptor 1	758.58 nM	EC50	via Super-PRED
CHEMBL3714079	Q9NQS5	G-protein coupled receptor 84	108 nM	Ki	via Super-PRED
CHEMBL4523454	Q9H255	Olfactory receptor 51E2	9.8 nM	EC50	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	0.9 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.07%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.88%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	90.73%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	86.82%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.84%	85.94%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.80%	92.26%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.86%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	82.40%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.24%	96.95%

Plants that contains it

• Clematis chinensis
• Ephedra sinica

Cross-Links

• PubChem: 10374573
• NPASS: NPC307041