2-Ethylacrylonitrile

Details

• Internal ID: c44f72ba-7622-456d-a2e6-d814c9ade404
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Organic cyanides > Nitriles
• IUPAC Name: 2-methylidenebutanenitrile
• SMILES (Canonical): CCC(=C)C#N
• SMILES (Isomeric): CCC(=C)C#N
• InChI: InChI=1S/C5H7N/c1-3-5(2)4-6/h2-3H2,1H3
• InChI Key: TVONJMOVBKMLOM-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₇N
• Molecular Weight: 81.12 g/mol
• Exact Mass: 81.057849228 g/mol
• Topological Polar Surface Area (TPSA): 23.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• Ethacrylonitrile
• 1647-11-6
• 2-methylidenebutanenitrile
• Butanenitrile, 2-methylene-
• 2-Methylene butanenitrile
• UNII-7302D17F4G
• 2-Methylenebutyronitrile
• .alpha.-Ethylacrylonitrile
• 7302D17F4G
• Butyronitrile, 2-methylene-
• 2-Propenenitrile, 2-ethyl-
• 2-CYANO-1-BUTENE
• TVONJMOVBKMLOM-UHFFFAOYSA-N
• EN300-817818
• Q27266109

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.7315	73.15%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.5074	50.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9543	95.43%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8993	89.93%
P-glycoprotein inhibitior	-	0.9834	98.34%
P-glycoprotein substrate	-	0.9743	97.43%
CYP3A4 substrate	-	0.7270	72.70%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.7718	77.18%
CYP3A4 inhibition	-	0.8654	86.54%
CYP2C9 inhibition	-	0.8450	84.50%
CYP2C19 inhibition	-	0.8493	84.93%
CYP2D6 inhibition	-	0.9028	90.28%
CYP1A2 inhibition	-	0.6565	65.65%
CYP2C8 inhibition	-	0.9514	95.14%
CYP inhibitory promiscuity	+	0.5691	56.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5824	58.24%
Eye corrosion	+	0.9582	95.82%
Eye irritation	+	0.9968	99.68%
Skin irritation	+	0.6457	64.57%
Skin corrosion	+	0.5580	55.80%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7049	70.49%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	+	0.9072	90.72%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.5754	57.54%
Acute Oral Toxicity (c)	III	0.4767	47.67%
Estrogen receptor binding	-	0.9234	92.34%
Androgen receptor binding	-	0.9284	92.84%
Thyroid receptor binding	-	0.8331	83.31%
Glucocorticoid receptor binding	-	0.8511	85.11%
Aromatase binding	-	0.8340	83.40%
PPAR gamma	-	0.8267	82.67%
Honey bee toxicity	-	0.8814	88.14%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8291	82.91%

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	91.25%	96.09%
CHEMBL1871	P10275	Androgen Receptor	88.09%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	84.13%	90.17%
CHEMBL2581	P07339	Cathepsin D	81.40%	98.95%

Plants that contains it

• Brassica rapa

Cross-Links

• PubChem: 519271
• NPASS: NPC237848