[3-(2-Acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate

Details

• Internal ID: fad48ed8-f497-4c48-bac9-e2bfe2c8c719
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate
• SMILES (Canonical): CC1=C2C=C(C(=CC2=C(C=C1)C)OC(=O)C)C(C)(C)OC(=O)C
• SMILES (Isomeric): CC1=C2C=C(C(=CC2=C(C=C1)C)OC(=O)C)C(C)(C)OC(=O)C
• InChI: InChI=1S/C19H22O4/c1-11-7-8-12(2)16-10-18(22-13(3)20)17(9-15(11)16)19(5,6)23-14(4)21/h7-10H,1-6H3
• InChI Key: KERQGMIJCAPSCY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₄
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 4
• 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	+	0.9956	99.56%
Caco-2	+	0.8657	86.57%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7796	77.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9629	96.29%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8989	89.89%
P-glycoprotein inhibitior	-	0.5534	55.34%
P-glycoprotein substrate	-	0.8671	86.71%
CYP3A4 substrate	-	0.5653	56.53%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8244	82.44%
CYP3A4 inhibition	-	0.7841	78.41%
CYP2C9 inhibition	-	0.5332	53.32%
CYP2C19 inhibition	-	0.8425	84.25%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	+	0.7803	78.03%
CYP2C8 inhibition	-	0.6850	68.50%
CYP inhibitory promiscuity	-	0.6979	69.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8325	83.25%
Carcinogenicity (trinary)	Non-required	0.5225	52.25%
Eye corrosion	-	0.9861	98.61%
Eye irritation	+	0.6553	65.53%
Skin irritation	-	0.8384	83.84%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7097	70.97%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8875	88.75%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6605	66.05%
Acute Oral Toxicity (c)	III	0.5433	54.33%
Estrogen receptor binding	+	0.8298	82.98%
Androgen receptor binding	+	0.5597	55.97%
Thyroid receptor binding	+	0.5863	58.63%
Glucocorticoid receptor binding	-	0.5681	56.81%
Aromatase binding	+	0.6580	65.80%
PPAR gamma	+	0.5608	56.08%
Honey bee toxicity	-	0.8675	86.75%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.03%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	92.98%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.59%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.86%	89.62%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.51%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	83.98%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.25%	89.00%
CHEMBL2535	P11166	Glucose transporter	82.43%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.74%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.98%	94.00%

Plants that contains it

• Emmotum nitens

Cross-Links

• PubChem: 162820147
• LOTUS: LTS0014329
• wikiData: Q105140162