(R)-2-methoxycyclohexanone

Details

• Internal ID: 2af1c079-0489-4dd8-ac0c-5d330d82a27b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (2R)-2-methoxycyclohexan-1-one
• SMILES (Canonical): COC1CCCCC1=O
• SMILES (Isomeric): CO[C@@H]1CCCCC1=O
• InChI: InChI=1S/C7H12O2/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3/t7-/m1/s1
• InChI Key: JYJURPHZXCLFDX-SSDOTTSWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₂
• Molecular Weight: 128.17 g/mol
• Exact Mass: 128.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• (2R)-2-methoxycyclohexan-1-one
• 187456-43-5
• (R)-2-Methoxycyclohexan-1-one
• starbld0030953
• 2alpha-Methoxycyclohexanone
• SCHEMBL6912662
• JYJURPHZXCLFDX-SSDOTTSWSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.6984	69.84%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8434	84.34%
OATP2B1 inhibitior	-	0.8344	83.44%
OATP1B1 inhibitior	+	0.9622	96.22%
OATP1B3 inhibitior	+	0.9695	96.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9684	96.84%
P-glycoprotein inhibitior	-	0.9882	98.82%
P-glycoprotein substrate	-	0.9796	97.96%
CYP3A4 substrate	-	0.6210	62.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7300	73.00%
CYP3A4 inhibition	-	0.9756	97.56%
CYP2C9 inhibition	-	0.9626	96.26%
CYP2C19 inhibition	-	0.8868	88.68%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	-	0.8231	82.31%
CYP2C8 inhibition	-	0.9822	98.22%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8020	80.20%
Carcinogenicity (trinary)	Non-required	0.6356	63.56%
Eye corrosion	+	0.7482	74.82%
Eye irritation	+	0.9728	97.28%
Skin irritation	+	0.7688	76.88%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6608	66.08%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6803	68.03%
skin sensitisation	-	0.7091	70.91%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.7164	71.64%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6089	60.89%
Acute Oral Toxicity (c)	III	0.5682	56.82%
Estrogen receptor binding	-	0.9373	93.73%
Androgen receptor binding	-	0.8820	88.20%
Thyroid receptor binding	-	0.9221	92.21%
Glucocorticoid receptor binding	-	0.9069	90.69%
Aromatase binding	-	0.8879	88.79%
PPAR gamma	-	0.8984	89.84%
Honey bee toxicity	-	0.8562	85.62%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.4191	41.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.39%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.57%	99.18%
CHEMBL5255	O00206	Toll-like receptor 4	83.82%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.81%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.87%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.00%	91.11%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 6951549
• NPASS: NPC17980