Methyl 1-hydroxy-4-oxocyclohexane-1-carboxylate

Details

• Internal ID: 5c5f25c4-55bf-4ba7-9512-537ec483de09
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: methyl 1-hydroxy-4-oxocyclohexane-1-carboxylate
• SMILES (Canonical): COC(=O)C1(CCC(=O)CC1)O
• SMILES (Isomeric): COC(=O)C1(CCC(=O)CC1)O
• InChI: InChI=1S/C8H12O4/c1-12-7(10)8(11)4-2-6(9)3-5-8/h11H,2-5H2,1H3
• InChI Key: AFZOVBQXISXEOW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₄
• Molecular Weight: 172.18 g/mol
• Exact Mass: 172.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9573	95.73%
Caco-2	+	0.7887	78.87%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.9346	93.46%
OATP2B1 inhibitior	-	0.8387	83.87%
OATP1B1 inhibitior	+	0.9782	97.82%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9703	97.03%
P-glycoprotein inhibitior	-	0.9873	98.73%
P-glycoprotein substrate	-	0.9703	97.03%
CYP3A4 substrate	-	0.5613	56.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8372	83.72%
CYP3A4 inhibition	-	0.9704	97.04%
CYP2C9 inhibition	-	0.9480	94.80%
CYP2C19 inhibition	-	0.9492	94.92%
CYP2D6 inhibition	-	0.9656	96.56%
CYP1A2 inhibition	-	0.9499	94.99%
CYP2C8 inhibition	-	0.9902	99.02%
CYP inhibitory promiscuity	-	0.9974	99.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9135	91.35%
Carcinogenicity (trinary)	Non-required	0.6788	67.88%
Eye corrosion	-	0.8878	88.78%
Eye irritation	+	0.8967	89.67%
Skin irritation	-	0.6433	64.33%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8203	82.03%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6118	61.18%
skin sensitisation	-	0.8589	85.89%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5092	50.92%
Acute Oral Toxicity (c)	III	0.5916	59.16%
Estrogen receptor binding	-	0.9017	90.17%
Androgen receptor binding	-	0.6175	61.75%
Thyroid receptor binding	-	0.8916	89.16%
Glucocorticoid receptor binding	-	0.7225	72.25%
Aromatase binding	-	0.7106	71.06%
PPAR gamma	-	0.7994	79.94%
Honey bee toxicity	-	0.9403	94.03%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.5051	50.51%

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	95.44%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.17%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.09%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.63%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.40%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.16%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.68%	90.00%
CHEMBL2581	P07339	Cathepsin D	81.52%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.65%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.01%	91.07%

Plants that contains it

• Packera clevelandii

Cross-Links

• PubChem: 53640954
• LOTUS: LTS0066902
• wikiData: Q104911660