2-Propylidenebutanedioic acid

Details

• Internal ID: 49991dc5-b60b-473a-b944-fb36d0429bd4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2-propylidenebutanedioic acid
• SMILES (Canonical): CCC=C(CC(=O)O)C(=O)O
• SMILES (Isomeric): CCC=C(CC(=O)O)C(=O)O
• InChI: InChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h3H,2,4H2,1H3,(H,8,9)(H,10,11)
• InChI Key: VRBUPQGTJAXZAE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀O₄
• Molecular Weight: 158.15 g/mol
• Exact Mass: 158.05790880 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 5796-70-3
• DTXSID60711120

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9201	92.01%
Caco-2	+	0.5228	52.28%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7849	78.49%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9733	97.33%
P-glycoprotein inhibitior	-	0.9802	98.02%
P-glycoprotein substrate	-	0.9662	96.62%
CYP3A4 substrate	-	0.7495	74.95%
CYP2C9 substrate	+	0.6145	61.45%
CYP2D6 substrate	-	0.9169	91.69%
CYP3A4 inhibition	-	0.8892	88.92%
CYP2C9 inhibition	-	0.8972	89.72%
CYP2C19 inhibition	-	0.9352	93.52%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.9099	90.99%
CYP2C8 inhibition	-	0.9867	98.67%
CYP inhibitory promiscuity	-	0.9524	95.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6435	64.35%
Carcinogenicity (trinary)	Non-required	0.6273	62.73%
Eye corrosion	-	0.6072	60.72%
Eye irritation	+	0.9464	94.64%
Skin irritation	-	0.5920	59.20%
Skin corrosion	-	0.5901	59.01%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7639	76.39%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.5656	56.56%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7838	78.38%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6106	61.06%
Acute Oral Toxicity (c)	III	0.6980	69.80%
Estrogen receptor binding	-	0.9374	93.74%
Androgen receptor binding	-	0.8580	85.80%
Thyroid receptor binding	-	0.9150	91.50%
Glucocorticoid receptor binding	-	0.9068	90.68%
Aromatase binding	-	0.9422	94.22%
PPAR gamma	-	0.7294	72.94%
Honey bee toxicity	-	0.9768	97.68%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.9409	94.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.18%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.89%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.27%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.08%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.92%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.15%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	80.28%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54406529
• LOTUS: LTS0186042
• wikiData: Q82646644