2-[5-(methoxymethyl)-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate

Details

• Internal ID: bc088767-fae7-401a-810a-8c81499c65b7
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 2-[5-(methoxymethyl)-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate
• SMILES (Canonical): CC1=C2CC(CC(=O)C2=C(C=C1)COC)C(C)(C)OC(=O)C
• SMILES (Isomeric): CC1=C2CC(CC(=O)C2=C(C=C1)COC)C(C)(C)OC(=O)C
• InChI: InChI=1S/C18H24O4/c1-11-6-7-13(10-21-5)17-15(11)8-14(9-16(17)20)18(3,4)22-12(2)19/h6-7,14H,8-10H2,1-5H3
• InChI Key: OMPOKLZXCNSQGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8768	87.68%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8308	83.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9440	94.40%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7576	75.76%
P-glycoprotein inhibitior	-	0.5988	59.88%
P-glycoprotein substrate	-	0.7760	77.60%
CYP3A4 substrate	+	0.5938	59.38%
CYP2C9 substrate	-	0.5894	58.94%
CYP2D6 substrate	-	0.8647	86.47%
CYP3A4 inhibition	-	0.7603	76.03%
CYP2C9 inhibition	-	0.5893	58.93%
CYP2C19 inhibition	-	0.7025	70.25%
CYP2D6 inhibition	-	0.8728	87.28%
CYP1A2 inhibition	-	0.5688	56.88%
CYP2C8 inhibition	+	0.4770	47.70%
CYP inhibitory promiscuity	-	0.8648	86.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7567	75.67%
Carcinogenicity (trinary)	Non-required	0.6123	61.23%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.4919	49.19%
Skin irritation	-	0.8973	89.73%
Skin corrosion	-	0.9822	98.22%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7981	79.81%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5215	52.15%
skin sensitisation	-	0.7625	76.25%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4773	47.73%
Acute Oral Toxicity (c)	III	0.6153	61.53%
Estrogen receptor binding	+	0.7280	72.80%
Androgen receptor binding	+	0.5620	56.20%
Thyroid receptor binding	+	0.5359	53.59%
Glucocorticoid receptor binding	+	0.6308	63.08%
Aromatase binding	-	0.6866	68.66%
PPAR gamma	-	0.4917	49.17%
Honey bee toxicity	-	0.8263	82.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9876	98.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.89%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.41%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.53%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.72%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.50%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.34%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.50%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.17%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.84%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.94%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.51%	93.65%

Plants that contains it

• Emmotum nitens

Cross-Links

• PubChem: 162820442
• LOTUS: LTS0112260
• wikiData: Q104193514