(1,4-Dimethyl-2-oxabicyclo[3.2.1]octan-8-yl)methanol

Details

• Internal ID: 4c269396-4ac2-4703-8f75-f9e794e43d7d
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1,4-dimethyl-2-oxabicyclo[3.2.1]octan-8-yl)methanol
• SMILES (Canonical): CC1COC2(CCC1C2CO)C
• SMILES (Isomeric): CC1COC2(CCC1C2CO)C
• InChI: InChI=1S/C10H18O2/c1-7-6-12-10(2)4-3-8(7)9(10)5-11/h7-9,11H,3-6H2,1-2H3
• InChI Key: FGKHFTMVWRRKQK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9321	93.21%
Caco-2	+	0.6579	65.79%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6010	60.10%
OATP2B1 inhibitior	-	0.8422	84.22%
OATP1B1 inhibitior	+	0.9238	92.38%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.6567	65.67%
BSEP inhibitior	-	0.9396	93.96%
P-glycoprotein inhibitior	-	0.9713	97.13%
P-glycoprotein substrate	-	0.8571	85.71%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7547	75.47%
CYP3A4 inhibition	-	0.9085	90.85%
CYP2C9 inhibition	-	0.8355	83.55%
CYP2C19 inhibition	-	0.8063	80.63%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.8415	84.15%
CYP2C8 inhibition	-	0.8946	89.46%
CYP inhibitory promiscuity	-	0.9500	95.00%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6241	62.41%
Eye corrosion	-	0.9329	93.29%
Eye irritation	+	0.6592	65.92%
Skin irritation	-	0.7560	75.60%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	-	0.7248	72.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.6486	64.86%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5348	53.48%
skin sensitisation	-	0.7355	73.55%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5329	53.29%
Acute Oral Toxicity (c)	III	0.6112	61.12%
Estrogen receptor binding	-	0.7609	76.09%
Androgen receptor binding	+	0.5751	57.51%
Thyroid receptor binding	-	0.8271	82.71%
Glucocorticoid receptor binding	-	0.8744	87.44%
Aromatase binding	-	0.8730	87.30%
PPAR gamma	-	0.8730	87.30%
Honey bee toxicity	-	0.8784	87.84%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.5920	59.20%

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	96.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.31%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.39%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	90.33%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.35%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.53%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.51%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.20%	100.00%

Plants that contains it

• Actinidia polygama
• Gelsemium elegans

Cross-Links

• PubChem: 5318195
• NPASS: NPC230653