N-1S-(4-methylaminophenylmethyl)-2-oxo-propyl acetamide

Details

• Internal ID: e46b7296-821e-4da4-a3eb-43ed1b761c4b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives
• IUPAC Name: N-[(2S)-1-[4-(methylamino)phenyl]-3-oxobutan-2-yl]acetamide
• SMILES (Canonical): CC(=O)C(CC1=CC=C(C=C1)NC)NC(=O)C
• SMILES (Isomeric): CC(=O)[C@H](CC1=CC=C(C=C1)NC)NC(=O)C
• InChI: InChI=1S/C13H18N2O2/c1-9(16)13(15-10(2)17)8-11-4-6-12(14-3)7-5-11/h4-7,13-14H,8H2,1-3H3,(H,15,17)/t13-/m0/s1
• InChI Key: RCQHFZLSWKECHK-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈N₂O₂
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.136827821 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9689	96.89%
Caco-2	-	0.5452	54.52%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5683	56.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9549	95.49%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8040	80.40%
P-glycoprotein inhibitior	-	0.9600	96.00%
P-glycoprotein substrate	-	0.6268	62.68%
CYP3A4 substrate	-	0.5736	57.36%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7153	71.53%
CYP3A4 inhibition	-	0.8815	88.15%
CYP2C9 inhibition	-	0.7315	73.15%
CYP2C19 inhibition	-	0.5709	57.09%
CYP2D6 inhibition	-	0.8859	88.59%
CYP1A2 inhibition	-	0.5847	58.47%
CYP2C8 inhibition	-	0.9430	94.30%
CYP inhibitory promiscuity	-	0.6214	62.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5626	56.26%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9853	98.53%
Skin irritation	-	0.8055	80.55%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4352	43.52%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5359	53.59%
skin sensitisation	-	0.9019	90.19%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5954	59.54%
Acute Oral Toxicity (c)	III	0.7566	75.66%
Estrogen receptor binding	-	0.7886	78.86%
Androgen receptor binding	-	0.7803	78.03%
Thyroid receptor binding	-	0.7532	75.32%
Glucocorticoid receptor binding	-	0.8729	87.29%
Aromatase binding	-	0.6101	61.01%
PPAR gamma	-	0.7897	78.97%
Honey bee toxicity	-	0.9279	92.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.6383	63.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	91.94%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.35%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.00%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	88.93%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.87%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.60%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.22%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.67%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.04%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.94%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	82.66%	94.73%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.96%	92.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590399
• LOTUS: LTS0274326
• wikiData: Q105233869