Hydron;propanedioate

Details

• Internal ID: f184dd92-82db-4687-91bd-7b602055bfb0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: hydron;propanedioate
• SMILES (Canonical): [H+].[H+].C(C(=O)[O-])C(=O)[O-]
• SMILES (Isomeric): [H+].[H+].C(C(=O)[O-])C(=O)[O-]
• InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
• InChI Key: OFOBLEOULBTSOW-UHFFFAOYSA-N
• Popularity: 54 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₄O₄
• Molecular Weight: 104.06 g/mol
• Exact Mass: 104.01095860 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.90
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 118690-08-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7970	79.70%
Caco-2	-	0.6185	61.85%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8065	80.65%
OATP2B1 inhibitior	-	0.8641	86.41%
OATP1B1 inhibitior	+	0.9680	96.80%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9689	96.89%
P-glycoprotein inhibitior	-	0.9844	98.44%
P-glycoprotein substrate	-	0.9888	98.88%
CYP3A4 substrate	-	0.7989	79.89%
CYP2C9 substrate	+	0.5873	58.73%
CYP2D6 substrate	-	0.8812	88.12%
CYP3A4 inhibition	-	0.9356	93.56%
CYP2C9 inhibition	-	0.9339	93.39%
CYP2C19 inhibition	-	0.9366	93.66%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.9244	92.44%
CYP2C8 inhibition	-	0.9902	99.02%
CYP inhibitory promiscuity	-	0.9775	97.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5788	57.88%
Carcinogenicity (trinary)	Non-required	0.6895	68.95%
Eye corrosion	+	0.9816	98.16%
Eye irritation	+	0.9920	99.20%
Skin irritation	+	0.7147	71.47%
Skin corrosion	+	0.7733	77.33%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8093	80.93%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9381	93.81%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6146	61.46%
Acute Oral Toxicity (c)	III	0.7633	76.33%
Estrogen receptor binding	-	0.9553	95.53%
Androgen receptor binding	-	0.9479	94.79%
Thyroid receptor binding	-	0.8575	85.75%
Glucocorticoid receptor binding	-	0.9028	90.28%
Aromatase binding	-	0.9247	92.47%
PPAR gamma	-	0.7483	74.83%
Honey bee toxicity	-	0.9310	93.10%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.4429	44.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.66%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	84.83%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.12%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.21%	99.17%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Apium graveolens
• Beta vulgaris
• Coleostephus myconis
• Dahlia pinnata
• Gynostemma pentaphyllum
• Hordeum vulgare
• Panax ginseng
• Phaseolus coccineus
• Pogostemon cablin
• Synotis alata

Cross-Links

• PubChem: 23511544
• NPASS: NPC3343
• ChEMBL: CHEMBL7942