N-[(1S)-1-methyl-2-oxobutyl]acetamide

Details

• Internal ID: 63895179-4870-47e4-b192-3333ef548803
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides
• IUPAC Name: N-[(2S)-3-oxopentan-2-yl]acetamide
• InChI: InChI=1S/C7H13NO2/c1-4-7(10)5(2)8-6(3)9/h5H,4H2,1-3H3,(H,8,9)/t5-/m0/s1
• InChI Key: HJVMRLXOYGGMIH-YFKPBYRVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₂
• Molecular Weight: 143.18 g/mol
• Exact Mass: 143.094628657 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.49
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• HJVMRLXOYGGMIH-YFKPBYRVSA-N
• AKOS006354798
• N-[(1S)-1-methyl-2-oxobutyl]acetamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.5717	57.17%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6958	69.58%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9457	94.57%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.9748	97.48%
P-glycoprotein substrate	-	0.8538	85.38%
CYP3A4 substrate	-	0.6832	68.32%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.9107	91.07%
CYP2C9 inhibition	-	0.8447	84.47%
CYP2C19 inhibition	-	0.8390	83.90%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.7651	76.51%
CYP2C8 inhibition	-	0.9951	99.51%
CYP inhibitory promiscuity	-	0.8066	80.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6411	64.11%
Carcinogenicity (trinary)	Non-required	0.6578	65.78%
Eye corrosion	-	0.7441	74.41%
Eye irritation	+	0.8037	80.37%
Skin irritation	-	0.6879	68.79%
Skin corrosion	-	0.9126	91.26%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7160	71.60%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5966	59.66%
skin sensitisation	-	0.9128	91.28%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8198	81.98%
Estrogen receptor binding	-	0.9363	93.63%
Androgen receptor binding	-	0.9011	90.11%
Thyroid receptor binding	-	0.9087	90.87%
Glucocorticoid receptor binding	-	0.9430	94.30%
Aromatase binding	-	0.8900	89.00%
PPAR gamma	-	0.9386	93.86%
Honey bee toxicity	-	0.9502	95.02%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.9112	91.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.83%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.39%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	88.54%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.46%	100.00%
CHEMBL3308	P55212	Caspase-6	87.28%	97.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.86%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.87%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.31%	93.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.86%	83.10%
CHEMBL255	P29275	Adenosine A2b receptor	81.86%	98.59%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.27%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.48%	94.33%
CHEMBL2885	P07451	Carbonic anhydrase III	80.33%	87.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.24%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.13%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 55286589
• LOTUS: LTS0216972
• wikiData: Q105029477