4-Pentenenitrile

Details

• Internal ID: b8d676b8-05bc-4619-944e-a4f12e8e4750
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Organic cyanides > Nitriles
• IUPAC Name: pent-4-enenitrile
• SMILES (Canonical): C=CCCC#N
• SMILES (Isomeric): C=CCCC#N
• InChI: InChI=1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2
• InChI Key: CFEYBLWMNFZOPB-UHFFFAOYSA-N
• Popularity: 39 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: 1.00
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• pent-4-enenitrile
• 592-51-8
• 4-Cyano-1-butene
• Allylacetonitrile
• 4-Pentenonitrile
• 3-Butenyl cyanide
• 1-Cyano-3-butene
• Allylmethyl cyanide
• 4-Pentenoic acid, nitrile
• MFCD00151259
• DTXSID0027228
• 89HYM37372
• HSDB 5709
• EINECS 209-762-0
• UNII-89HYM37372
• 4-cyano-butene
• 4-Pentenenitrile, 97%
• DTXCID907228
• 4-PENTENENITRILE [HSDB]
• CHEMBL1595985
• CFEYBLWMNFZOPB-UHFFFAOYSA-
• Tox21_201124
• GEO-02090
• AKOS005255308
• NCGC00091813-01
• NCGC00091813-02
• NCGC00258676-01
• CAS-592-51-8
• SY050622
• FT-0619355
• P1207
• C16042
• EN300-222146
• J-640348
• J-800351
• Q27270043
• Z1219746591
• InChI=1/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	+	0.7001	70.01%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Lysosomes	0.3932	39.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8601	86.01%
P-glycoprotein inhibitior	-	0.9859	98.59%
P-glycoprotein substrate	-	0.9866	98.66%
CYP3A4 substrate	-	0.6830	68.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6930	69.30%
CYP3A4 inhibition	-	0.9302	93.02%
CYP2C9 inhibition	-	0.8907	89.07%
CYP2C19 inhibition	-	0.8291	82.91%
CYP2D6 inhibition	-	0.9362	93.62%
CYP1A2 inhibition	-	0.6230	62.30%
CYP2C8 inhibition	-	0.9590	95.90%
CYP inhibitory promiscuity	-	0.6349	63.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	+	0.9872	98.72%
Eye irritation	+	0.9915	99.15%
Skin irritation	+	0.7817	78.17%
Skin corrosion	+	0.5116	51.16%
Ames mutagenesis	-	0.8654	86.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6251	62.51%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.6983	69.83%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7268	72.68%
Acute Oral Toxicity (c)	II	0.5946	59.46%
Estrogen receptor binding	-	0.9025	90.25%
Androgen receptor binding	-	0.9481	94.81%
Thyroid receptor binding	-	0.8688	86.88%
Glucocorticoid receptor binding	-	0.7362	73.62%
Aromatase binding	-	0.8755	87.55%
PPAR gamma	-	0.8157	81.57%
Honey bee toxicity	+	0.7579	75.79%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.5822	58.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	87.56%	89.76%
CHEMBL1871	P10275	Androgen Receptor	85.41%	96.43%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.98%	95.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.72%	89.34%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 11604
• LOTUS: LTS0058325
• wikiData: Q27270043