Oxalic acid, isohexyl 2-phenylethyl ester

Details

• Internal ID: c0ec64b6-8622-41c6-9772-c2f0c68b4b98
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) oxalate
• InChI: InChI=1S/C16H22O4/c1-13(2)7-6-11-19-15(17)16(18)20-12-10-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChI Key: HARNZMAPUBTFBD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• HARNZMAPUBTFBD-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.6849	68.49%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8437	84.37%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9486	94.86%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7252	72.52%
P-glycoprotein inhibitior	-	0.5997	59.97%
P-glycoprotein substrate	-	0.7536	75.36%
CYP3A4 substrate	-	0.5496	54.96%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8032	80.32%
CYP3A4 inhibition	-	0.9391	93.91%
CYP2C9 inhibition	-	0.7115	71.15%
CYP2C19 inhibition	-	0.8239	82.39%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	-	0.7550	75.50%
CYP2C8 inhibition	-	0.8819	88.19%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6723	67.23%
Carcinogenicity (trinary)	Non-required	0.5210	52.10%
Eye corrosion	-	0.7887	78.87%
Eye irritation	-	0.6700	67.00%
Skin irritation	-	0.8393	83.93%
Skin corrosion	-	0.9820	98.20%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4128	41.28%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5431	54.31%
skin sensitisation	-	0.5682	56.82%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.7968	79.68%
Acute Oral Toxicity (c)	IV	0.7535	75.35%
Estrogen receptor binding	-	0.6305	63.05%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5258	52.58%
Glucocorticoid receptor binding	-	0.7681	76.81%
Aromatase binding	+	0.5734	57.34%
PPAR gamma	-	0.5425	54.25%
Honey bee toxicity	-	0.9600	96.00%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9730	97.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.08%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	90.17%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.81%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.16%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	85.50%	93.31%
CHEMBL2885	P07451	Carbonic anhydrase III	84.59%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.80%	91.11%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.48%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.84%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.79%	100.00%

Plants that contains it

• Mentha arvensis
• Mentha canadensis

Cross-Links

• PubChem: 6421909
• NPASS: NPC232995