2-Benzyloxy-N-methoxy-N-methylbenzamide

Details

• Internal ID: 9cc21c7f-d0ac-46ba-990a-be3b08418fe4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives
• IUPAC Name: N-methoxy-N-methyl-2-phenylmethoxybenzamide
• SMILES (Canonical): CN(C(=O)C1=CC=CC=C1OCC2=CC=CC=C2)OC
• SMILES (Isomeric): CN(C(=O)C1=CC=CC=C1OCC2=CC=CC=C2)OC
• InChI: InChI=1S/C16H17NO3/c1-17(19-2)16(18)14-10-6-7-11-15(14)20-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
• InChI Key: ACWZSORVJMNLCV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇NO₃
• Molecular Weight: 271.31 g/mol
• Exact Mass: 271.12084340 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 873556-56-0
• 2-(benzyloxy)-n-methoxy-n-methylbenzamide
• 2-BENZYLOXY-N-METHOXY-N-METHYL-BENZAMIDE
• SCHEMBL2290346
• DTXSID60652261
• AKOS015965196

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.8358	83.58%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8939	89.39%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9407	94.07%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7687	76.87%
P-glycoprotein inhibitior	-	0.7842	78.42%
P-glycoprotein substrate	-	0.8484	84.84%
CYP3A4 substrate	+	0.5056	50.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7840	78.40%
CYP3A4 inhibition	-	0.8338	83.38%
CYP2C9 inhibition	-	0.6175	61.75%
CYP2C19 inhibition	+	0.5533	55.33%
CYP2D6 inhibition	-	0.8753	87.53%
CYP1A2 inhibition	+	0.7565	75.65%
CYP2C8 inhibition	-	0.6005	60.05%
CYP inhibitory promiscuity	+	0.7213	72.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7243	72.43%
Carcinogenicity (trinary)	Non-required	0.4868	48.68%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.9064	90.64%
Skin irritation	-	0.8276	82.76%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3876	38.76%
Micronuclear	+	0.8259	82.59%
Hepatotoxicity	+	0.5681	56.81%
skin sensitisation	-	0.8806	88.06%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5774	57.74%
Acute Oral Toxicity (c)	III	0.7351	73.51%
Estrogen receptor binding	+	0.7034	70.34%
Androgen receptor binding	+	0.6532	65.32%
Thyroid receptor binding	-	0.5389	53.89%
Glucocorticoid receptor binding	-	0.7360	73.60%
Aromatase binding	+	0.7068	70.68%
PPAR gamma	-	0.7067	70.67%
Honey bee toxicity	-	0.8957	89.57%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8925	89.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.85%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.82%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL2535	P11166	Glucose transporter	86.91%	98.75%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%

Plants that contains it

• Gentiana macrophylla

Cross-Links

• PubChem: 29927969
• NPASS: NPC307851