4-[4-(2-Cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile

Details

• Internal ID: 33445f67-c5d5-4f37-b5a7-cab5da19c959
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile
• InChI: InChI=1S/C13H14N2O3/c14-7-1-9-18-11-4-2-10(3-5-11)13(17)12(16)6-8-15/h2-5,12-13,16-17H,1,6,9H2
• InChI Key: JYKAXUOTCMVBDT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O₃
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.10044231 g/mol
• Topological Polar Surface Area (TPSA): 97.30 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	-	0.5865	58.65%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9223	92.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8850	88.50%
P-glycoprotein inhibitior	-	0.9312	93.12%
P-glycoprotein substrate	-	0.9017	90.17%
CYP3A4 substrate	-	0.5310	53.10%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.4139	41.39%
CYP3A4 inhibition	-	0.8328	83.28%
CYP2C9 inhibition	-	0.8511	85.11%
CYP2C19 inhibition	-	0.7425	74.25%
CYP2D6 inhibition	-	0.9122	91.22%
CYP1A2 inhibition	+	0.5266	52.66%
CYP2C8 inhibition	-	0.6791	67.91%
CYP inhibitory promiscuity	-	0.8548	85.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6592	65.92%
Eye corrosion	-	0.9388	93.88%
Eye irritation	-	0.8156	81.56%
Skin irritation	-	0.6683	66.83%
Skin corrosion	-	0.9197	91.97%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5053	50.53%
Micronuclear	-	0.6409	64.09%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.7613	76.13%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7356	73.56%
Acute Oral Toxicity (c)	III	0.7721	77.21%
Estrogen receptor binding	+	0.6461	64.61%
Androgen receptor binding	+	0.6326	63.26%
Thyroid receptor binding	+	0.5561	55.61%
Glucocorticoid receptor binding	+	0.6415	64.15%
Aromatase binding	-	0.4940	49.40%
PPAR gamma	+	0.7625	76.25%
Honey bee toxicity	-	0.6460	64.60%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	-	0.8727	87.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	98.43%	92.51%
CHEMBL4208	P20618	Proteasome component C5	94.32%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.75%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.58%	94.62%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.95%	96.12%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.26%	94.97%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.22%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.91%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.80%	96.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.77%	89.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.41%	93.65%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.53%	93.81%
CHEMBL2581	P07339	Cathepsin D	81.64%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	81.14%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.82%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.78%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23425454
• LOTUS: LTS0026629
• wikiData: Q105137066