3-(Hydroxymethyl)-7-methyl-1,6-dioxaspiro[4.5]decan-4-ol

Details

• Internal ID: cf4f25f4-a4d7-4979-a457-6c860d1d3d19
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 3-(hydroxymethyl)-7-methyl-1,6-dioxaspiro[4.5]decan-4-ol
• InChI: InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3
• InChI Key: HHDGDTYWRGJPKE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₄
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7314	73.14%
Caco-2	+	0.6477	64.77%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6667	66.67%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6852	68.52%
BSEP inhibitior	-	0.9107	91.07%
P-glycoprotein inhibitior	-	0.9631	96.31%
P-glycoprotein substrate	-	0.8538	85.38%
CYP3A4 substrate	-	0.5541	55.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7916	79.16%
CYP3A4 inhibition	-	0.9600	96.00%
CYP2C9 inhibition	-	0.9296	92.96%
CYP2C19 inhibition	-	0.9084	90.84%
CYP2D6 inhibition	-	0.9527	95.27%
CYP1A2 inhibition	-	0.9148	91.48%
CYP2C8 inhibition	-	0.9232	92.32%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8013	80.13%
Skin irritation	-	0.7575	75.75%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7407	74.07%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5499	54.99%
skin sensitisation	-	0.9397	93.97%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5985	59.85%
Acute Oral Toxicity (c)	III	0.5113	51.13%
Estrogen receptor binding	-	0.8073	80.73%
Androgen receptor binding	-	0.6347	63.47%
Thyroid receptor binding	-	0.6276	62.76%
Glucocorticoid receptor binding	-	0.6095	60.95%
Aromatase binding	-	0.7709	77.09%
PPAR gamma	-	0.8264	82.64%
Honey bee toxicity	-	0.9344	93.44%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.4156	41.56%

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	98.87%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.61%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.12%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.27%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.46%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.02%	96.61%
CHEMBL2581	P07339	Cathepsin D	85.67%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.38%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.81%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.24%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73238404
• LOTUS: LTS0168067
• wikiData: Q104167851