[(S)-cyano(phenyl)methyl] benzoate

Details

• Internal ID: c892baa6-8b93-44b2-9a74-4bcdd47c9607
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(S)-cyano(phenyl)methyl] benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(C#N)OC(=O)C2=CC=CC=C2
• SMILES (Isomeric): C1=CC=C(C=C1)[C@@H](C#N)OC(=O)C2=CC=CC=C2
• InChI: InChI=1S/C15H11NO2/c16-11-14(12-7-3-1-4-8-12)18-15(17)13-9-5-2-6-10-13/h1-10,14H/t14-/m1/s1
• InChI Key: AXAACNNFMJZAGJ-CQSZACIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₁NO₂
• Molecular Weight: 237.25 g/mol
• Exact Mass: 237.078978594 g/mol
• Topological Polar Surface Area (TPSA): 50.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.7290	72.90%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6917	69.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9614	96.14%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4904	49.04%
P-glycoprotein inhibitior	-	0.8631	86.31%
P-glycoprotein substrate	-	0.9880	98.80%
CYP3A4 substrate	-	0.6635	66.35%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8201	82.01%
CYP3A4 inhibition	-	0.9157	91.57%
CYP2C9 inhibition	-	0.7319	73.19%
CYP2C19 inhibition	+	0.6026	60.26%
CYP2D6 inhibition	-	0.9407	94.07%
CYP1A2 inhibition	+	0.8810	88.10%
CYP2C8 inhibition	-	0.8146	81.46%
CYP inhibitory promiscuity	+	0.6690	66.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5170	51.70%
Carcinogenicity (trinary)	Non-required	0.7157	71.57%
Eye corrosion	-	0.9071	90.71%
Eye irritation	+	0.8242	82.42%
Skin irritation	-	0.7280	72.80%
Skin corrosion	-	0.9889	98.89%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4262	42.62%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5178	51.78%
skin sensitisation	+	0.5666	56.66%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5556	55.56%
Acute Oral Toxicity (c)	III	0.4697	46.97%
Estrogen receptor binding	-	0.5251	52.51%
Androgen receptor binding	-	0.6382	63.82%
Thyroid receptor binding	-	0.6199	61.99%
Glucocorticoid receptor binding	-	0.7347	73.47%
Aromatase binding	+	0.7811	78.11%
PPAR gamma	+	0.5193	51.93%
Honey bee toxicity	-	0.4771	47.71%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.8781	87.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.19%	90.17%
CHEMBL2535	P11166	Glucose transporter	92.10%	98.75%
CHEMBL2581	P07339	Cathepsin D	90.00%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.89%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.76%	94.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.87%	83.00%
CHEMBL4267	P37173	TGF-beta receptor type II	87.52%	88.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.47%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.43%	95.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.70%	93.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.92%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.81%	94.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.31%	100.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.26%	97.53%
CHEMBL1255126	O15151	Protein Mdm4	80.50%	90.20%

Plants that contains it

• Piper reticulatum

Cross-Links

• PubChem: 12024906
• LOTUS: LTS0175465
• wikiData: Q104920398