Kkviercikbqlqg-vgmnwlobsa-

Details

• Internal ID: 54c78cc4-e420-451f-947e-b4d07cf06850
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol
• SMILES (Canonical): C1CC2(C(C1CO)(O2)CO)CCO
• SMILES (Isomeric): C1C[C@@]2([C@]([C@H]1CO)(O2)CO)CCO
• InChI: InChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-11)9(8,6-12)13-8/h7,10-12H,1-6H2/t7-,8+,9+/m1/s1
• InChI Key: KKVIERCIKBQLQG-VGMNWLOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₄
• Molecular Weight: 188.22 g/mol
• Exact Mass: 188.10485899 g/mol
• Topological Polar Surface Area (TPSA): 73.20 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -0.73
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• DTXSID001136757
• 126594-65-8
• 6-Oxabicyclo[3.1.0]hexane-1,2-dimethanol, 5-(2-hydroxyethyl)-, [1R-(1alpha,2beta,5alpha)]-
• InChI=1/C9H16O4/c10-4-3-8-2-1-7(5-11)9(8,6-12)13-8/h7,10-12H,1-6H2/t7-,8+,9+/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6951	69.51%
Caco-2	-	0.7599	75.99%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6028	60.28%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8602	86.02%
P-glycoprotein inhibitior	-	0.9813	98.13%
P-glycoprotein substrate	-	0.9472	94.72%
CYP3A4 substrate	-	0.5388	53.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6685	66.85%
CYP3A4 inhibition	-	0.9593	95.93%
CYP2C9 inhibition	-	0.8371	83.71%
CYP2C19 inhibition	-	0.7934	79.34%
CYP2D6 inhibition	-	0.9293	92.93%
CYP1A2 inhibition	-	0.8794	87.94%
CYP2C8 inhibition	-	0.7759	77.59%
CYP inhibitory promiscuity	-	0.9582	95.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5772	57.72%
Eye corrosion	-	0.9676	96.76%
Eye irritation	+	0.8541	85.41%
Skin irritation	-	0.7123	71.23%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6333	63.33%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5160	51.60%
skin sensitisation	-	0.8276	82.76%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7373	73.73%
Acute Oral Toxicity (c)	III	0.5673	56.73%
Estrogen receptor binding	-	0.8809	88.09%
Androgen receptor binding	-	0.5158	51.58%
Thyroid receptor binding	-	0.7722	77.22%
Glucocorticoid receptor binding	-	0.6309	63.09%
Aromatase binding	-	0.7928	79.28%
PPAR gamma	-	0.8573	85.73%
Honey bee toxicity	-	0.9252	92.52%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.9004	90.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.37%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.30%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.14%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.26%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.44%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	86.72%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.11%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.10%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.02%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	83.86%	98.10%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.09%	92.62%
CHEMBL299	P17252	Protein kinase C alpha	81.47%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.19%	96.95%

Plants that contains it

• Cerbera manghas
• Triadica sebifera

Cross-Links

• PubChem: 14466830
• LOTUS: LTS0152607
• wikiData: Q104932470