(2R)-3-oxo-2-phenylbutanenitrile

Details

• Internal ID: 9bcabda9-5df9-4658-b23d-d7d2ab4f9bfc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: (2R)-3-oxo-2-phenylbutanenitrile
• SMILES (Canonical): CC(=O)C(C#N)C1=CC=CC=C1
• SMILES (Isomeric): CC(=O)[C@@H](C#N)C1=CC=CC=C1
• InChI: InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m1/s1
• InChI Key: KHNWFTMUBKJWRZ-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO
• Molecular Weight: 159.18 g/mol
• Exact Mass: 159.068413911 g/mol
• Topological Polar Surface Area (TPSA): 40.90 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 2
• 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	+	0.9962	99.62%
Caco-2	+	0.6507	65.07%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7311	73.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9568	95.68%
OATP1B3 inhibitior	+	0.9742	97.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7266	72.66%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9838	98.38%
CYP3A4 substrate	-	0.6977	69.77%
CYP2C9 substrate	+	0.7828	78.28%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.9515	95.15%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.9343	93.43%
CYP2D6 inhibition	-	0.9663	96.63%
CYP1A2 inhibition	+	0.6904	69.04%
CYP2C8 inhibition	-	0.9854	98.54%
CYP inhibitory promiscuity	-	0.8422	84.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5119	51.19%
Carcinogenicity (trinary)	Non-required	0.7483	74.83%
Eye corrosion	+	0.9569	95.69%
Eye irritation	+	0.9680	96.80%
Skin irritation	+	0.7647	76.47%
Skin corrosion	-	0.8947	89.47%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6846	68.46%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.7441	74.41%
skin sensitisation	+	0.8064	80.64%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6052	60.52%
Estrogen receptor binding	-	0.9622	96.22%
Androgen receptor binding	-	0.8340	83.40%
Thyroid receptor binding	-	0.8801	88.01%
Glucocorticoid receptor binding	-	0.7884	78.84%
Aromatase binding	-	0.8379	83.79%
PPAR gamma	-	0.7546	75.46%
Honey bee toxicity	-	0.7721	77.21%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5972	59.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.15%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.56%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.84%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.85%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.10%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.81%	98.75%
CHEMBL5028	O14672	ADAM10	80.56%	97.50%

Plants that contains it

• Lithospermum erythrorhizon

Cross-Links

• PubChem: 700649
• NPASS: NPC159157