4-Hydroxy-6-(2-hydroxypropyl)oxan-2-one

Details

• Internal ID: 914c6853-0025-4169-828c-6f8cbc63eeda
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 4-hydroxy-6-(2-hydroxypropyl)oxan-2-one
• SMILES (Canonical): CC(CC1CC(CC(=O)O1)O)O
• SMILES (Isomeric): CC(CC1CC(CC(=O)O1)O)O
• InChI: InChI=1S/C8H14O4/c1-5(9)2-7-3-6(10)4-8(11)12-7/h5-7,9-10H,2-4H2,1H3
• InChI Key: BIILKGUOIKILLM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₄
• Molecular Weight: 174.19 g/mol
• Exact Mass: 174.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.18
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8018	80.18%
Caco-2	+	0.5454	54.54%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7266	72.66%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	+	0.9650	96.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9536	95.36%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.8602	86.02%
CYP3A4 substrate	-	0.6237	62.37%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.8325	83.25%
CYP2C9 inhibition	-	0.9290	92.90%
CYP2C19 inhibition	-	0.9090	90.90%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	-	0.9382	93.82%
CYP2C8 inhibition	-	0.9836	98.36%
CYP inhibitory promiscuity	-	0.9763	97.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8247	82.47%
Carcinogenicity (trinary)	Non-required	0.6816	68.16%
Eye corrosion	-	0.9145	91.45%
Eye irritation	+	0.9616	96.16%
Skin irritation	-	0.5770	57.70%
Skin corrosion	-	0.7950	79.50%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7982	79.82%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	+	0.6409	64.09%
skin sensitisation	-	0.8860	88.60%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6137	61.37%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5801	58.01%
Acute Oral Toxicity (c)	III	0.6799	67.99%
Estrogen receptor binding	-	0.9200	92.00%
Androgen receptor binding	-	0.8133	81.33%
Thyroid receptor binding	-	0.7055	70.55%
Glucocorticoid receptor binding	-	0.6181	61.81%
Aromatase binding	-	0.8491	84.91%
PPAR gamma	-	0.8735	87.35%
Honey bee toxicity	-	0.9322	93.22%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6332	63.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.13%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	89.29%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.39%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	87.28%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.36%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.51%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.05%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.05%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.32%	90.71%

Plants that contains it

• Staphylea japonica

Cross-Links

• PubChem: 5316812
• NPASS: NPC250064