N-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyethyl]benzamide

Details

• Internal ID: c7c6e1b7-6a83-4377-b116-e318334a0fec
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: N-[(2S)-2-(3,4-dimethoxyphenyl)-2-methoxyethyl]benzamide
• InChI: InChI=1S/C18H21NO4/c1-21-15-10-9-14(11-16(15)22-2)17(23-3)12-19-18(20)13-7-5-4-6-8-13/h4-11,17H,12H2,1-3H3,(H,19,20)/t17-/m1/s1
• InChI Key: QWKLDNBJGNJEBU-QGZVFWFLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁NO₄
• Molecular Weight: 315.40 g/mol
• Exact Mass: 315.14705815 g/mol
• Topological Polar Surface Area (TPSA): 56.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.9074	90.74%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8231	82.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4818	48.18%
P-glycoprotein inhibitior	+	0.6326	63.26%
P-glycoprotein substrate	-	0.5413	54.13%
CYP3A4 substrate	-	0.5795	57.95%
CYP2C9 substrate	-	0.7865	78.65%
CYP2D6 substrate	-	0.7958	79.58%
CYP3A4 inhibition	+	0.7020	70.20%
CYP2C9 inhibition	-	0.7676	76.76%
CYP2C19 inhibition	+	0.7936	79.36%
CYP2D6 inhibition	-	0.8999	89.99%
CYP1A2 inhibition	+	0.6719	67.19%
CYP2C8 inhibition	-	0.6700	67.00%
CYP inhibitory promiscuity	+	0.6572	65.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7743	77.43%
Carcinogenicity (trinary)	Non-required	0.6491	64.91%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9546	95.46%
Skin irritation	-	0.8378	83.78%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8651	86.51%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	-	0.5664	56.64%
skin sensitisation	-	0.9374	93.74%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6569	65.69%
Acute Oral Toxicity (c)	III	0.6077	60.77%
Estrogen receptor binding	+	0.5556	55.56%
Androgen receptor binding	-	0.5703	57.03%
Thyroid receptor binding	+	0.7261	72.61%
Glucocorticoid receptor binding	-	0.6407	64.07%
Aromatase binding	-	0.6418	64.18%
PPAR gamma	-	0.5955	59.55%
Honey bee toxicity	-	0.9470	94.70%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5249	52.49%
Fish aquatic toxicity	+	0.7065	70.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	97.50%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL2535	P11166	Glucose transporter	93.34%	98.75%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.29%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.21%	96.00%
CHEMBL4208	P20618	Proteasome component C5	89.48%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.79%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.70%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.71%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.58%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.19%	81.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.14%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.03%	91.07%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.79%	96.67%
CHEMBL5028	O14672	ADAM10	81.49%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162918612
• LOTUS: LTS0198118
• wikiData: Q105229237