Hydroxyethylclavam

Details

• Internal ID: 858813de-5dd8-40b2-9c26-02e57f932bce
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Clavams
• IUPAC Name: (3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
• SMILES (Canonical): C1C2N(C1=O)CC(O2)CCO
• SMILES (Isomeric): C1[C@H]2N(C1=O)C[C@@H](O2)CCO
• InChI: InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1
• InChI Key: UEGDICIJUUEIOL-FSPLSTOPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁NO₃
• Molecular Weight: 157.17 g/mol
• Exact Mass: 157.07389321 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.67
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 79416-52-7
• (3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
• (3S,5S)-3-(2-hydroxyethyl)-4-oxa-1-azabicyclo(3.2.0)heptan-7-one
• RefChem:906072
• GlyTouCan:G03532MS
• G03532MS
• 2-Hydroxyethylclavam
• (-)-2-(2-hydroxyethyl)clavam
• SCHEMBL11327723
• CHEBI:81030
• DTXSID701000460
• C17361
• Q27154989
• 3-(2-hydroxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
• 4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(2-hydroxyethyl)-, (3S-cis)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9621	96.21%
Caco-2	+	0.5707	57.07%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6052	60.52%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9565	95.65%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8992	89.92%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.9297	92.97%
CYP3A4 substrate	-	0.6276	62.76%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8080	80.80%
CYP3A4 inhibition	-	0.9870	98.70%
CYP2C9 inhibition	-	0.8957	89.57%
CYP2C19 inhibition	-	0.8356	83.56%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.8898	88.98%
CYP2C8 inhibition	-	0.9868	98.68%
CYP inhibitory promiscuity	-	0.9841	98.41%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5325	53.25%
Eye corrosion	-	0.9680	96.80%
Eye irritation	+	0.7500	75.00%
Skin irritation	-	0.7416	74.16%
Skin corrosion	-	0.8228	82.28%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7401	74.01%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6803	68.03%
skin sensitisation	-	0.9023	90.23%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.8583	85.83%
Acute Oral Toxicity (c)	III	0.5314	53.14%
Estrogen receptor binding	-	0.9302	93.02%
Androgen receptor binding	-	0.7792	77.92%
Thyroid receptor binding	-	0.7891	78.91%
Glucocorticoid receptor binding	-	0.6956	69.56%
Aromatase binding	-	0.8826	88.26%
PPAR gamma	-	0.7678	76.78%
Honey bee toxicity	-	0.9595	95.95%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.9824	98.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.49%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.43%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 133204
• LOTUS: LTS0241626
• wikiData: Q27154989