N-[(2S,3S)-3-hydroxypentan-2-yl]acetamide

Details

• Internal ID: 43aee847-4b12-45f7-a30e-9e38b81a93da
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides
• IUPAC Name: N-[(2S,3S)-3-hydroxypentan-2-yl]acetamide
• InChI: InChI=1S/C7H15NO2/c1-4-7(10)5(2)8-6(3)9/h5,7,10H,4H2,1-3H3,(H,8,9)/t5-,7-/m0/s1
• InChI Key: OTDAUCSBBYTJHP-FSPLSTOPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₅NO₂
• Molecular Weight: 145.20 g/mol
• Exact Mass: 145.110278721 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.28
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.5717	57.17%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6751	67.51%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9516	95.16%
P-glycoprotein inhibitior	-	0.9774	97.74%
P-glycoprotein substrate	-	0.8738	87.38%
CYP3A4 substrate	-	0.7075	70.75%
CYP2C9 substrate	+	0.5790	57.90%
CYP2D6 substrate	-	0.8176	81.76%
CYP3A4 inhibition	-	0.8472	84.72%
CYP2C9 inhibition	-	0.8756	87.56%
CYP2C19 inhibition	-	0.8822	88.22%
CYP2D6 inhibition	-	0.8865	88.65%
CYP1A2 inhibition	-	0.7912	79.12%
CYP2C8 inhibition	-	0.9970	99.70%
CYP inhibitory promiscuity	-	0.8980	89.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6810	68.10%
Eye corrosion	-	0.9261	92.61%
Eye irritation	-	0.6299	62.99%
Skin irritation	-	0.7783	77.83%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7310	73.10%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5818	58.18%
skin sensitisation	-	0.9319	93.19%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6989	69.89%
Acute Oral Toxicity (c)	III	0.8156	81.56%
Estrogen receptor binding	-	0.9188	91.88%
Androgen receptor binding	-	0.9438	94.38%
Thyroid receptor binding	-	0.8631	86.31%
Glucocorticoid receptor binding	-	0.9315	93.15%
Aromatase binding	-	0.9087	90.87%
PPAR gamma	-	0.9210	92.10%
Honey bee toxicity	-	0.9686	96.86%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.9381	93.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.96%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.94%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.02%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.15%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.13%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.36%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.84%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.83%	89.50%
CHEMBL3401	O75469	Pregnane X receptor	81.70%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.56%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.51%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.08%	93.56%
CHEMBL3308	P55212	Caspase-6	80.95%	97.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.93%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.20%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 55301756
• LOTUS: LTS0151917
• wikiData: Q105199504