(2S,3R)-3-phenyl-N-(2-phenylethyl)oxirane-2-carboxamide

Details

• Internal ID: fffcb3aa-e7d7-43d6-b1e0-f298cb5eb68d
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (2S,3R)-3-phenyl-N-(2-phenylethyl)oxirane-2-carboxamide
• InChI: InChI=1S/C17H17NO2/c19-17(18-12-11-13-7-3-1-4-8-13)16-15(20-16)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,18,19)/t15-,16+/m1/s1
• InChI Key: GVOVFDWYHSVOSO-CVEARBPZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇NO₂
• Molecular Weight: 267.32 g/mol
• Exact Mass: 267.125928785 g/mol
• Topological Polar Surface Area (TPSA): 41.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.8839	88.39%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6953	69.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6922	69.22%
P-glycoprotein inhibitior	-	0.8849	88.49%
P-glycoprotein substrate	-	0.6532	65.32%
CYP3A4 substrate	-	0.5765	57.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7922	79.22%
CYP3A4 inhibition	-	0.9106	91.06%
CYP2C9 inhibition	-	0.5556	55.56%
CYP2C19 inhibition	+	0.5882	58.82%
CYP2D6 inhibition	-	0.8226	82.26%
CYP1A2 inhibition	+	0.5878	58.78%
CYP2C8 inhibition	+	0.5495	54.95%
CYP inhibitory promiscuity	+	0.6649	66.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6453	64.53%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.9770	97.70%
Skin irritation	-	0.7146	71.46%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	+	0.6746	67.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8344	83.44%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8624	86.24%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6622	66.22%
Acute Oral Toxicity (c)	III	0.5590	55.90%
Estrogen receptor binding	+	0.5972	59.72%
Androgen receptor binding	+	0.6758	67.58%
Thyroid receptor binding	-	0.7840	78.40%
Glucocorticoid receptor binding	-	0.7997	79.97%
Aromatase binding	+	0.6130	61.30%
PPAR gamma	-	0.7501	75.01%
Honey bee toxicity	-	0.9556	95.56%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.8544	85.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.76%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	91.18%	90.17%
CHEMBL5028	O14672	ADAM10	85.56%	97.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.08%	96.67%
CHEMBL4040	P28482	MAP kinase ERK2	84.89%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.14%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.11%	95.56%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 162891560
• LOTUS: LTS0041137
• wikiData: Q105021494