(2-Methyl-5-prop-1-en-2-ylphenyl) acetate

Details

• Internal ID: 68db03cc-6f59-41e3-ab89-f29bc87439b9
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (2-methyl-5-prop-1-en-2-ylphenyl) acetate
• SMILES (Canonical): CC1=C(C=C(C=C1)C(=C)C)OC(=O)C
• SMILES (Isomeric): CC1=C(C=C(C=C1)C(=C)C)OC(=O)C
• InChI: InChI=1S/C12H14O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-7H,1H2,2-4H3
• InChI Key: JEMDMEFENONBQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

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	+	0.8671	86.71%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8638	86.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9716	97.16%
OATP1B3 inhibitior	+	0.9714	97.14%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7088	70.88%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.9291	92.91%
CYP3A4 substrate	-	0.6335	63.35%
CYP2C9 substrate	-	0.7739	77.39%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.7833	78.33%
CYP2C9 inhibition	-	0.9291	92.91%
CYP2C19 inhibition	+	0.6643	66.43%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	+	0.7206	72.06%
CYP2C8 inhibition	+	0.4438	44.38%
CYP inhibitory promiscuity	+	0.6613	66.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6532	65.32%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.6948	69.48%
Eye irritation	+	0.9782	97.82%
Skin irritation	-	0.6220	62.20%
Skin corrosion	-	0.9840	98.40%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5670	56.70%
Micronuclear	-	0.6967	69.67%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.7640	76.40%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5576	55.76%
Acute Oral Toxicity (c)	III	0.8332	83.32%
Estrogen receptor binding	-	0.7468	74.68%
Androgen receptor binding	-	0.8105	81.05%
Thyroid receptor binding	-	0.7477	74.77%
Glucocorticoid receptor binding	-	0.8596	85.96%
Aromatase binding	+	0.5334	53.34%
PPAR gamma	-	0.6031	60.31%
Honey bee toxicity	-	0.8770	87.70%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6566	65.66%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.57%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.55%	97.21%
CHEMBL4208	P20618	Proteasome component C5	89.18%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.66%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.75%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.48%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.79%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	82.49%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.41%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.09%	96.00%

Plants that contains it

• Murraya paniculata
• Rehmannia glutinosa

Cross-Links

• PubChem: 5316696
• NPASS: NPC79999