(4R)-5-hydroxy-4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: 7892b4fd-89e6-4628-be3b-88785fd02a5a
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4R)-5-hydroxy-4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1CCC(=O)C2=C1C(=CC(=C2)C)O
• SMILES (Isomeric): C[C@@H]1CCC(=O)C2=C1C(=CC(=C2)C)O
• InChI: InChI=1S/C12H14O2/c1-7-5-9-10(13)4-3-8(2)12(9)11(14)6-7/h5-6,8,14H,3-4H2,1-2H3/t8-/m1/s1
• InChI Key: QYCRDWFMLDUZAG-MRVPVSSYSA-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): 37.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.78
• 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	+	0.9129	91.29%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7541	75.41%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9774	97.74%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8271	82.71%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.9526	95.26%
CYP3A4 substrate	-	0.5440	54.40%
CYP2C9 substrate	-	0.7597	75.97%
CYP2D6 substrate	-	0.7848	78.48%
CYP3A4 inhibition	-	0.8165	81.65%
CYP2C9 inhibition	-	0.7487	74.87%
CYP2C19 inhibition	-	0.6659	66.59%
CYP2D6 inhibition	-	0.8446	84.46%
CYP1A2 inhibition	+	0.9806	98.06%
CYP2C8 inhibition	-	0.9144	91.44%
CYP inhibitory promiscuity	-	0.8105	81.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.5490	54.90%
Eye corrosion	-	0.9223	92.23%
Eye irritation	+	0.7175	71.75%
Skin irritation	+	0.5961	59.61%
Skin corrosion	-	0.7028	70.28%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6067	60.67%
Micronuclear	-	0.8582	85.82%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.6103	61.03%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7718	77.18%
Acute Oral Toxicity (c)	III	0.8532	85.32%
Estrogen receptor binding	-	0.8882	88.82%
Androgen receptor binding	-	0.6585	65.85%
Thyroid receptor binding	-	0.7601	76.01%
Glucocorticoid receptor binding	-	0.8494	84.94%
Aromatase binding	-	0.8785	87.85%
PPAR gamma	-	0.6021	60.21%
Honey bee toxicity	-	0.9556	95.56%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9213	92.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.06%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.41%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.25%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.41%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.55%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.58%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.43%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.36%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.26%	96.09%

Plants that contains it

• Dysoxylum parasiticum

Cross-Links

• PubChem: 15382620
• LOTUS: LTS0250678
• wikiData: Q105230039