[5-methyl-2-[(2R)-2-methyloxiran-2-yl]phenyl] 2-methylpropanoate

Details

• Internal ID: bdbef73c-abdc-4d34-96d0-12d71f2f3fa4
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [5-methyl-2-[(2R)-2-methyloxiran-2-yl]phenyl] 2-methylpropanoate
• SMILES (Canonical): CC1=CC(=C(C=C1)C2(CO2)C)OC(=O)C(C)C
• SMILES (Isomeric): CC1=CC(=C(C=C1)[C@@]2(CO2)C)OC(=O)C(C)C
• InChI: InChI=1S/C14H18O3/c1-9(2)13(15)17-12-7-10(3)5-6-11(12)14(4)8-16-14/h5-7,9H,8H2,1-4H3/t14-/m0/s1
• InChI Key: UTPSNVBLZWWPSH-AWEZNQCLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8757	87.57%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8635	86.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5214	52.14%
P-glycoprotein inhibitior	-	0.9634	96.34%
P-glycoprotein substrate	-	0.8928	89.28%
CYP3A4 substrate	-	0.5180	51.80%
CYP2C9 substrate	-	0.5975	59.75%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.9068	90.68%
CYP2C9 inhibition	-	0.5928	59.28%
CYP2C19 inhibition	+	0.5815	58.15%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	+	0.7363	73.63%
CYP2C8 inhibition	-	0.8304	83.04%
CYP inhibitory promiscuity	-	0.6883	68.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7913	79.13%
Carcinogenicity (trinary)	Non-required	0.5228	52.28%
Eye corrosion	-	0.9472	94.72%
Eye irritation	+	0.5884	58.84%
Skin irritation	-	0.7082	70.82%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6209	62.09%
Micronuclear	-	0.6626	66.26%
Hepatotoxicity	+	0.5138	51.38%
skin sensitisation	-	0.6019	60.19%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6821	68.21%
Acute Oral Toxicity (c)	III	0.4825	48.25%
Estrogen receptor binding	+	0.6648	66.48%
Androgen receptor binding	+	0.6633	66.33%
Thyroid receptor binding	-	0.6208	62.08%
Glucocorticoid receptor binding	-	0.6421	64.21%
Aromatase binding	-	0.5532	55.32%
PPAR gamma	-	0.5227	52.27%
Honey bee toxicity	-	0.8412	84.12%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5707	57.07%
Fish aquatic toxicity	+	0.9888	98.88%

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	97.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.24%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.77%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.13%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	85.18%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.77%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.56%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.59%	95.50%

Plants that contains it

• Picradeniopsis multiflora

Cross-Links

• PubChem: 163193546
• LOTUS: LTS0066830
• wikiData: Q105278976