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

Details

• Internal ID: 937a1e87-d60c-47e7-ad66-b5af2a076214
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate
• SMILES (Canonical): CC1=C2CC(CC(=O)C2=C(C=C1)C)C(C)(C)OC(=O)C
• SMILES (Isomeric): CC1=C2C[C@@H](CC(=O)C2=C(C=C1)C)C(C)(C)OC(=O)C
• InChI: InChI=1S/C17H22O3/c1-10-6-7-11(2)16-14(10)8-13(9-15(16)19)17(4,5)20-12(3)18/h6-7,13H,8-9H2,1-5H3/t13-/m0/s1
• InChI Key: HDUJYXMXPYZQBB-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 3
• 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	+	0.9077	90.77%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8445	84.45%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9699	96.99%
OATP1B3 inhibitior	+	0.9724	97.24%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6329	63.29%
P-glycoprotein inhibitior	-	0.7340	73.40%
P-glycoprotein substrate	-	0.8773	87.73%
CYP3A4 substrate	-	0.5156	51.56%
CYP2C9 substrate	-	0.5878	58.78%
CYP2D6 substrate	-	0.8644	86.44%
CYP3A4 inhibition	-	0.8979	89.79%
CYP2C9 inhibition	-	0.5680	56.80%
CYP2C19 inhibition	-	0.6280	62.80%
CYP2D6 inhibition	-	0.9238	92.38%
CYP1A2 inhibition	-	0.7472	74.72%
CYP2C8 inhibition	-	0.7832	78.32%
CYP inhibitory promiscuity	-	0.8935	89.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8251	82.51%
Carcinogenicity (trinary)	Non-required	0.5633	56.33%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.5331	53.31%
Skin irritation	-	0.7716	77.16%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8523	85.23%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.6284	62.84%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6781	67.81%
Acute Oral Toxicity (c)	III	0.7189	71.89%
Estrogen receptor binding	+	0.6448	64.48%
Androgen receptor binding	-	0.5824	58.24%
Thyroid receptor binding	-	0.4883	48.83%
Glucocorticoid receptor binding	-	0.5586	55.86%
Aromatase binding	-	0.6794	67.94%
PPAR gamma	+	0.5750	57.50%
Honey bee toxicity	-	0.9274	92.74%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	94.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.75%	90.93%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.61%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.75%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.98%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.52%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.41%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.23%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.22%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.40%	94.45%

Plants that contains it

• Emmotum nitens

Cross-Links

• PubChem: 162820551
• LOTUS: LTS0242563
• wikiData: Q105026563