2-Propyl-1,3-dioxaspiro[5.5]undecan-9-ol

Details

• Internal ID: 83a0e102-3d29-4cff-aede-238966620846
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: 2-propyl-1,3-dioxaspiro[5.5]undecan-9-ol
• SMILES (Canonical): CCCC1OCCC2(O1)CCC(CC2)O
• SMILES (Isomeric): CCCC1OCCC2(O1)CCC(CC2)O
• InChI: InChI=1S/C12H22O3/c1-2-3-11-14-9-8-12(15-11)6-4-10(13)5-7-12/h10-11,13H,2-9H2,1H3
• InChI Key: WKBJUXWGTKOEAQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₃
• Molecular Weight: 214.30 g/mol
• Exact Mass: 214.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	+	0.6258	62.58%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7022	70.22%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9081	90.81%
OATP1B3 inhibitior	+	0.9080	90.80%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8542	85.42%
P-glycoprotein inhibitior	-	0.9527	95.27%
P-glycoprotein substrate	-	0.8759	87.59%
CYP3A4 substrate	+	0.5107	51.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7517	75.17%
CYP3A4 inhibition	-	0.9237	92.37%
CYP2C9 inhibition	-	0.8929	89.29%
CYP2C19 inhibition	-	0.7174	71.74%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.9081	90.81%
CYP2C8 inhibition	-	0.8443	84.43%
CYP inhibitory promiscuity	-	0.9706	97.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5974	59.74%
Eye corrosion	-	0.9649	96.49%
Eye irritation	+	0.8362	83.62%
Skin irritation	-	0.8248	82.48%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5687	56.87%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6047	60.47%
skin sensitisation	-	0.8911	89.11%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7530	75.30%
Acute Oral Toxicity (c)	III	0.5915	59.15%
Estrogen receptor binding	-	0.8052	80.52%
Androgen receptor binding	-	0.8366	83.66%
Thyroid receptor binding	-	0.5214	52.14%
Glucocorticoid receptor binding	-	0.7068	70.68%
Aromatase binding	-	0.6906	69.06%
PPAR gamma	-	0.8059	80.59%
Honey bee toxicity	-	0.8751	87.51%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.58%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	93.54%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.21%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.23%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.11%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.82%	91.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.55%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.22%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.21%	97.28%
CHEMBL2581	P07339	Cathepsin D	84.08%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	83.81%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.93%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.68%	96.38%

Plants that contains it

• Millingtonia hortensis

Cross-Links

• PubChem: 11009314
• LOTUS: LTS0072706
• wikiData: Q105307180