1-(1a,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-indeno[1,7a-b]oxiren-7-yl)propan-2-one

Details

• Internal ID: 8c597918-0187-4c6a-806b-dc927dd70588
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 1-(1a,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-indeno[1,7a-b]oxiren-7-yl)propan-2-one
• SMILES (Canonical): CC1CCC(C23C1CCC2(O3)C)CC(=O)C
• SMILES (Isomeric): CC1CCC(C23C1CCC2(O3)C)CC(=O)C
• InChI: InChI=1S/C14H22O2/c1-9-4-5-11(8-10(2)15)14-12(9)6-7-13(14,3)16-14/h9,11-12H,4-8H2,1-3H3
• InChI Key: VESROWPDCSMBRM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.8418	84.18%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.4033	40.33%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.8700	87.00%
OATP1B3 inhibitior	+	0.9672	96.72%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8790	87.90%
P-glycoprotein inhibitior	-	0.9186	91.86%
P-glycoprotein substrate	-	0.8892	88.92%
CYP3A4 substrate	+	0.6251	62.51%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7583	75.83%
CYP3A4 inhibition	-	0.8479	84.79%
CYP2C9 inhibition	-	0.5692	56.92%
CYP2C19 inhibition	-	0.5887	58.87%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.5753	57.53%
CYP2C8 inhibition	-	0.7118	71.18%
CYP inhibitory promiscuity	-	0.8560	85.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6916	69.16%
Eye corrosion	-	0.9392	93.92%
Eye irritation	-	0.6216	62.16%
Skin irritation	-	0.6530	65.30%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6838	68.38%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6399	63.99%
skin sensitisation	+	0.4937	49.37%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4664	46.64%
Acute Oral Toxicity (c)	III	0.7718	77.18%
Estrogen receptor binding	-	0.5122	51.22%
Androgen receptor binding	+	0.5228	52.28%
Thyroid receptor binding	-	0.5743	57.43%
Glucocorticoid receptor binding	-	0.5902	59.02%
Aromatase binding	-	0.6879	68.79%
PPAR gamma	-	0.7967	79.67%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8074	80.74%

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	98.11%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.51%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.39%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.21%	89.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.78%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.24%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.49%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.79%	96.61%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.49%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL233	P35372	Mu opioid receptor	80.23%	97.93%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 75034364
• LOTUS: LTS0034758
• wikiData: Q105284828