2,3,3-trideuterio-2,3-dihydroxy(1,2-13C2)propanoic acid

Details

• Internal ID: fb005871-85a3-4d4c-a823-6fd43f2a6e97
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
• IUPAC Name: 2,3,3-trideuterio-2,3-dihydroxy(1,2-13C2)propanoic acid
• SMILES (Canonical): C(C(C(=O)O)O)O
• SMILES (Isomeric): [2H]C([2H])([13C]([2H])([13C](=O)O)O)O
• InChI: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/i1D2,2+1D,3+1
• InChI Key: RBNPOMFGQQGHHO-LJQSZPFLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₆O₄
• Molecular Weight: 111.08 g/mol
• Exact Mass: 111.05214858 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.58
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6480	64.80%
Caco-2	-	0.7805	78.05%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7425	74.25%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.9601	96.01%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9409	94.09%
P-glycoprotein inhibitior	-	0.9723	97.23%
P-glycoprotein substrate	-	0.9941	99.41%
CYP3A4 substrate	-	0.7595	75.95%
CYP2C9 substrate	-	0.6069	60.69%
CYP2D6 substrate	-	0.8641	86.41%
CYP3A4 inhibition	-	0.9446	94.46%
CYP2C9 inhibition	-	0.9528	95.28%
CYP2C19 inhibition	-	0.9413	94.13%
CYP2D6 inhibition	-	0.9569	95.69%
CYP1A2 inhibition	-	0.8839	88.39%
CYP2C8 inhibition	-	0.9825	98.25%
CYP inhibitory promiscuity	-	0.9847	98.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7544	75.44%
Eye corrosion	-	0.9617	96.17%
Eye irritation	+	0.8021	80.21%
Skin irritation	-	0.6566	65.66%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.6347	63.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.8625	86.25%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6801	68.01%
skin sensitisation	-	0.9298	92.98%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6010	60.10%
Acute Oral Toxicity (c)	III	0.4846	48.46%
Estrogen receptor binding	-	0.6785	67.85%
Androgen receptor binding	-	0.8973	89.73%
Thyroid receptor binding	-	0.6607	66.07%
Glucocorticoid receptor binding	-	0.7456	74.56%
Aromatase binding	-	0.8290	82.90%
PPAR gamma	-	0.4900	49.00%
Honey bee toxicity	-	0.9384	93.84%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.9402	94.02%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4523454	Q9H255	Olfactory receptor 51E2	1.9 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.87%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.08%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.21%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.85%	99.17%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 10887854
• NPASS: NPC170339