Methyl 3-cyanopropanoate

Details

• Internal ID: b2f3f51c-edaf-4f47-afa9-f073d55e9192
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl 3-cyanopropanoate
• SMILES (Canonical): COC(=O)CCC#N
• SMILES (Isomeric): COC(=O)CCC#N
• InChI: InChI=1S/C5H7NO2/c1-8-5(7)3-2-4-6/h2-3H2,1H3
• InChI Key: BPSKURPOKFSLHJ-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₇NO₂
• Molecular Weight: 113.11 g/mol
• Exact Mass: 113.047678466 g/mol
• Topological Polar Surface Area (TPSA): 50.10 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.46
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.5537	55.37%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6018	60.18%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9199	91.99%
P-glycoprotein inhibitior	-	0.9897	98.97%
P-glycoprotein substrate	-	0.9742	97.42%
CYP3A4 substrate	-	0.6186	61.86%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	-	0.9741	97.41%
CYP2C9 inhibition	-	0.9444	94.44%
CYP2C19 inhibition	-	0.9411	94.11%
CYP2D6 inhibition	-	0.9657	96.57%
CYP1A2 inhibition	-	0.6959	69.59%
CYP2C8 inhibition	-	0.9729	97.29%
CYP inhibitory promiscuity	-	0.9221	92.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5920	59.20%
Carcinogenicity (trinary)	Non-required	0.7600	76.00%
Eye corrosion	+	0.9555	95.55%
Eye irritation	+	0.9656	96.56%
Skin irritation	+	0.6329	63.29%
Skin corrosion	-	0.7202	72.02%
Ames mutagenesis	-	0.9273	92.73%
Human Ether-a-go-go-Related Gene inhibition	-	0.7274	72.74%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8535	85.35%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6907	69.07%
Acute Oral Toxicity (c)	III	0.5769	57.69%
Estrogen receptor binding	-	0.9201	92.01%
Androgen receptor binding	-	0.9240	92.40%
Thyroid receptor binding	-	0.9114	91.14%
Glucocorticoid receptor binding	-	0.7880	78.80%
Aromatase binding	-	0.8671	86.71%
PPAR gamma	-	0.8683	86.83%
Honey bee toxicity	-	0.7251	72.51%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.9044	90.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.54%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.93%	94.33%
CHEMBL1871	P10275	Androgen Receptor	83.41%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.50%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.01%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.69%	83.82%

Plants that contains it

• Syzygium aromaticum

Cross-Links

• PubChem: 77749
• NPASS: NPC268403