(1R,2R,5S,6S,7S)-2-chloro-5,6-dimethyl-12-methylidene-11-oxatricyclo[5.3.2.01,6]dodecan-8-one

Details

• Internal ID: c4adad02-9ef2-4752-86ea-aa89ecdd3387
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2R,5S,6S,7S)-2-chloro-5,6-dimethyl-12-methylidene-11-oxatricyclo[5.3.2.01,6]dodecan-8-one
• InChI: InChI=1S/C14H19ClO2/c1-8-4-5-11(15)14-7-6-10(16)12(9(2)17-14)13(8,14)3/h8,11-12H,2,4-7H2,1,3H3/t8-,11+,12-,13-,14-/m0/s1
• InChI Key: YOFGZLBDSWEFIM-DRLPCLEQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉ClO₂
• Molecular Weight: 254.75 g/mol
• Exact Mass: 254.1073575 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.29
• 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	+	1.0000	100.00%
Caco-2	+	0.8453	84.53%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4605	46.05%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.8830	88.30%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8823	88.23%
P-glycoprotein inhibitior	-	0.8643	86.43%
P-glycoprotein substrate	-	0.8833	88.33%
CYP3A4 substrate	+	0.5938	59.38%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.7832	78.32%
CYP3A4 inhibition	-	0.8156	81.56%
CYP2C9 inhibition	-	0.8239	82.39%
CYP2C19 inhibition	-	0.6133	61.33%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	-	0.5212	52.12%
CYP2C8 inhibition	-	0.8202	82.02%
CYP inhibitory promiscuity	-	0.7521	75.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7870	78.70%
Carcinogenicity (trinary)	Non-required	0.4932	49.32%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.7840	78.40%
Skin irritation	-	0.6417	64.17%
Skin corrosion	-	0.8884	88.84%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8040	80.40%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5219	52.19%
skin sensitisation	-	0.6202	62.02%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7913	79.13%
Acute Oral Toxicity (c)	III	0.4562	45.62%
Estrogen receptor binding	+	0.6694	66.94%
Androgen receptor binding	+	0.6187	61.87%
Thyroid receptor binding	-	0.5857	58.57%
Glucocorticoid receptor binding	-	0.5329	53.29%
Aromatase binding	-	0.6880	68.80%
PPAR gamma	+	0.5506	55.06%
Honey bee toxicity	-	0.7888	78.88%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	+	0.9969	99.69%

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	94.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.35%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.82%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.21%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.03%	94.80%
CHEMBL4072	P07858	Cathepsin B	87.77%	93.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.58%	97.14%
CHEMBL1871	P10275	Androgen Receptor	84.79%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.19%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.68%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.27%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11644553
• LOTUS: LTS0222350
• wikiData: Q105351275