2-Hydroxymethylclavam

Details

• Internal ID: f441d739-113b-471e-a70c-cc6ff4b17320
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Clavams
• IUPAC Name: (3R,5S)-3-(hydroxymethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
• InChI: InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2/t4-,6+/m1/s1
• InChI Key: CRVXTEJTLQIKDI-XINAWCOVSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₉NO₃
• Molecular Weight: 143.14 g/mol
• Exact Mass: 143.058243149 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.06
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 66036-39-3
• CHEBI:81026
• 3-(Hydroxymethyl)-4-oxa-1-azabicyclo(3.2.0)heptan-7-one
• 4-Oxa-1-azabicyclo(3.2.0)heptan-7-one, 3-(hydroxymethyl)-
• CHEMBL140225
• SCHEMBL8322973
• DTXSID00216245
• CRVXTEJTLQIKDI-XINAWCOVSA-N
• C17357
• Q27154984
• (3R, 5S)-3-hydroxymethyl-4-oxa-1-azabicyclo[3,2,0] heptan-7-one
• (3R,5S)-3-hydroxymethyl-4-oxa-1-azabicyclo[3,2,0]heptan-7-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9782	97.82%
Caco-2	-	0.6076	60.76%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4451	44.51%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9585	95.85%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9093	90.93%
P-glycoprotein inhibitior	-	0.9867	98.67%
P-glycoprotein substrate	-	0.9401	94.01%
CYP3A4 substrate	-	0.6561	65.61%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8080	80.80%
CYP3A4 inhibition	-	0.9820	98.20%
CYP2C9 inhibition	-	0.8853	88.53%
CYP2C19 inhibition	-	0.8382	83.82%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	-	0.8650	86.50%
CYP2C8 inhibition	-	0.9938	99.38%
CYP inhibitory promiscuity	-	0.9798	97.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5275	52.75%
Eye corrosion	-	0.9712	97.12%
Eye irritation	+	0.8701	87.01%
Skin irritation	-	0.7114	71.14%
Skin corrosion	-	0.8720	87.20%
Ames mutagenesis	-	0.6829	68.29%
Human Ether-a-go-go-Related Gene inhibition	-	0.7966	79.66%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	-	0.8867	88.67%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.8223	82.23%
Acute Oral Toxicity (c)	III	0.5665	56.65%
Estrogen receptor binding	-	0.8927	89.27%
Androgen receptor binding	-	0.7467	74.67%
Thyroid receptor binding	-	0.8229	82.29%
Glucocorticoid receptor binding	-	0.7624	76.24%
Aromatase binding	-	0.8705	87.05%
PPAR gamma	-	0.7400	74.00%
Honey bee toxicity	-	0.9448	94.48%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.9717	97.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.93%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.29%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.26%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3050259
• LOTUS: LTS0214800
• wikiData: Q27154984