(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane

Details

• Internal ID: 93ae1ab2-2e7a-4d92-98c1-ad1680e705b5
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
• SMILES (Canonical): CC12CCCC(O1)(OC2)C
• SMILES (Isomeric): C[C@@]12CCC[C@](O1)(OC2)C
• InChI: InChI=1S/C8H14O2/c1-7-4-3-5-8(2,10-7)9-6-7/h3-6H2,1-2H3/t7-,8-/m0/s1
• InChI Key: AZWKCIZRVUVZPX-YUMQZZPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₂
• Molecular Weight: 142.20 g/mol
• Exact Mass: 142.099379685 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.9302	93.02%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5230	52.30%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9656	96.56%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9695	96.95%
CYP3A4 substrate	-	0.5854	58.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7887	78.87%
CYP3A4 inhibition	-	0.9480	94.80%
CYP2C9 inhibition	-	0.8841	88.41%
CYP2C19 inhibition	-	0.8329	83.29%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.7649	76.49%
CYP2C8 inhibition	-	0.9660	96.60%
CYP inhibitory promiscuity	-	0.9503	95.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6104	61.04%
Eye corrosion	-	0.8974	89.74%
Eye irritation	+	0.9524	95.24%
Skin irritation	-	0.7720	77.20%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7716	77.16%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6772	67.72%
skin sensitisation	-	0.7769	77.69%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.8723	87.23%
Acute Oral Toxicity (c)	III	0.8080	80.80%
Estrogen receptor binding	-	0.8587	85.87%
Androgen receptor binding	-	0.7770	77.70%
Thyroid receptor binding	-	0.8539	85.39%
Glucocorticoid receptor binding	-	0.8156	81.56%
Aromatase binding	-	0.8919	89.19%
PPAR gamma	-	0.8825	88.25%
Honey bee toxicity	-	0.8792	87.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.3764	37.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.40%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.05%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.14%	96.09%

Plants that contains it

• Argyranthemum adauctum

Cross-Links

• PubChem: 15559356
• LOTUS: LTS0128340
• wikiData: Q105001417