Benzeneacetamide, 4-((3-methylbutyl)amino)-

Details

• Internal ID: 54501e8e-f8b5-4500-b47c-1b575c38ec28
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylacetamides
• IUPAC Name: 2-[4-(3-methylbutylamino)phenyl]acetamide
• InChI: InChI=1S/C13H20N2O/c1-10(2)7-8-15-12-5-3-11(4-6-12)9-13(14)16/h3-6,10,15H,7-9H2,1-2H3,(H2,14,16)
• InChI Key: MOBSKOKTPUFWPL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀N₂O
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.157563266 g/mol
• Topological Polar Surface Area (TPSA): 55.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• Benzeneacetamide, 4-((3-methylbutyl)amino)-
• 123690-75-5
• 2-[4-(3-methylbutylamino)phenyl]acetamide
• DTXSID90154061
• 2-(4-(3-methylbutylamino)phenyl)acetamide
• RefChem:117358
• DTXCID4076552
• 2-{4-[(3-METHYLBUTYL)AMINO]PHENYL}ACETAMIDE
• SCHEMBL27826389

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7363	73.63%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5605	56.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9665	96.65%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6404	64.04%
P-glycoprotein inhibitior	-	0.9628	96.28%
P-glycoprotein substrate	-	0.5187	51.87%
CYP3A4 substrate	-	0.6426	64.26%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.7305	73.05%
CYP3A4 inhibition	-	0.8288	82.88%
CYP2C9 inhibition	-	0.7828	78.28%
CYP2C19 inhibition	-	0.6688	66.88%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	+	0.6983	69.83%
CYP2C8 inhibition	-	0.9675	96.75%
CYP inhibitory promiscuity	-	0.8732	87.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6939	69.39%
Eye corrosion	-	0.9152	91.52%
Eye irritation	-	0.8023	80.23%
Skin irritation	-	0.7962	79.62%
Skin corrosion	-	0.8175	81.75%
Ames mutagenesis	-	0.7828	78.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5255	52.55%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8039	80.39%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8876	88.76%
Acute Oral Toxicity (c)	III	0.7220	72.20%
Estrogen receptor binding	+	0.6130	61.30%
Androgen receptor binding	-	0.5562	55.62%
Thyroid receptor binding	-	0.4936	49.36%
Glucocorticoid receptor binding	-	0.6259	62.59%
Aromatase binding	+	0.5999	59.99%
PPAR gamma	+	0.5735	57.35%
Honey bee toxicity	-	0.9805	98.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.6260	62.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.72%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.10%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.08%	90.71%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.91%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.61%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.82%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.19%	94.45%
CHEMBL2535	P11166	Glucose transporter	83.18%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.13%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.02%	94.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.50%	90.24%

Plants that contains it

• Bongardia chrysogonum

Cross-Links

• PubChem: 180201
• LOTUS: LTS0064307
• wikiData: Q83021179