Hydron;2-hydroxypropanedioate

Details

• Internal ID: c0f6027d-da2f-4973-8b3b-35ca01c69471
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: hydron;2-hydroxypropanedioate
• SMILES (Canonical): [H+].[H+].C(C(=O)[O-])(C(=O)[O-])O
• SMILES (Isomeric): [H+].[H+].C(C(=O)[O-])(C(=O)[O-])O
• InChI: InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
• InChI Key: ROBFUDYVXSDBQM-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₄O₅
• Molecular Weight: 120.06 g/mol
• Exact Mass: 120.00587322 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -3.93
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6707	67.07%
Caco-2	-	0.9682	96.82%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8134	81.34%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9745	97.45%
OATP1B3 inhibitior	+	0.9624	96.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9726	97.26%
P-glycoprotein inhibitior	-	0.9844	98.44%
P-glycoprotein substrate	-	0.9953	99.53%
CYP3A4 substrate	-	0.7853	78.53%
CYP2C9 substrate	-	0.6245	62.45%
CYP2D6 substrate	-	0.8737	87.37%
CYP3A4 inhibition	-	0.9671	96.71%
CYP2C9 inhibition	-	0.9627	96.27%
CYP2C19 inhibition	-	0.9684	96.84%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.9414	94.14%
CYP2C8 inhibition	-	0.9930	99.30%
CYP inhibitory promiscuity	-	0.9929	99.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5389	53.89%
Carcinogenicity (trinary)	Non-required	0.7325	73.25%
Eye corrosion	+	0.7762	77.62%
Eye irritation	+	0.9518	95.18%
Skin irritation	+	0.6558	65.58%
Skin corrosion	-	0.8138	81.38%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8484	84.84%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.7702	77.02%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5701	57.01%
Acute Oral Toxicity (c)	III	0.5563	55.63%
Estrogen receptor binding	-	0.8596	85.96%
Androgen receptor binding	-	0.8683	86.83%
Thyroid receptor binding	-	0.7314	73.14%
Glucocorticoid receptor binding	-	0.7928	79.28%
Aromatase binding	-	0.8682	86.82%
PPAR gamma	-	0.7186	71.86%
Honey bee toxicity	-	0.8382	83.82%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.6053	60.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	88.40%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.71%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 118211813
• NPASS: NPC159089