(2R,4S)-3,4-Dihydro-4-hydroxy-2,7-dimethyl-1(2H)-naphthalenone

Details

• Internal ID: 27767089-1516-4e24-9d00-8b17350bc4ae
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (2R,4S)-4-hydroxy-2,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C12H14O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-5,8,11,13H,6H2,1-2H3/t8-,11+/m1/s1
• InChI Key: IRAXRGIABQUYCO-KCJUWKMLSA-N
• Popularity: 2 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): 37.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

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	+	0.8223	82.23%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7310	73.10%
OATP2B1 inhibitior	-	0.8633	86.33%
OATP1B1 inhibitior	+	0.9555	95.55%
OATP1B3 inhibitior	+	0.9779	97.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8432	84.32%
P-glycoprotein inhibitior	-	0.9756	97.56%
P-glycoprotein substrate	-	0.8518	85.18%
CYP3A4 substrate	-	0.5454	54.54%
CYP2C9 substrate	-	0.7622	76.22%
CYP2D6 substrate	-	0.7765	77.65%
CYP3A4 inhibition	-	0.8794	87.94%
CYP2C9 inhibition	-	0.8247	82.47%
CYP2C19 inhibition	-	0.6337	63.37%
CYP2D6 inhibition	-	0.7900	79.00%
CYP1A2 inhibition	+	0.9291	92.91%
CYP2C8 inhibition	-	0.9327	93.27%
CYP inhibitory promiscuity	-	0.8712	87.12%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8035	80.35%
Carcinogenicity (trinary)	Non-required	0.5844	58.44%
Eye corrosion	-	0.9593	95.93%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.5847	58.47%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6972	69.72%
Micronuclear	-	0.6723	67.23%
Hepatotoxicity	+	0.7428	74.28%
skin sensitisation	+	0.8154	81.54%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7697	76.97%
Estrogen receptor binding	-	0.8400	84.00%
Androgen receptor binding	+	0.5654	56.54%
Thyroid receptor binding	-	0.7632	76.32%
Glucocorticoid receptor binding	-	0.8786	87.86%
Aromatase binding	-	0.9104	91.04%
PPAR gamma	-	0.7470	74.70%
Honey bee toxicity	-	0.9091	90.91%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8746	87.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.31%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.49%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.63%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.41%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.74%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.40%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.81%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.86%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.16%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	80.86%	97.05%
CHEMBL1951	P21397	Monoamine oxidase A	80.76%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.64%	99.23%

Plants that contains it

• Pyrola rotundifolia

Cross-Links

• PubChem: 10261926
• LOTUS: LTS0155584
• wikiData: Q105118739