(4S)-6-hydroxy-7-(hydroxymethyl)-4-methyl-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: 6e243e50-ab54-4532-85ca-ac5e6d551d47
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4S)-6-hydroxy-7-(hydroxymethyl)-4-methyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1CCC(=O)C2=C1C=C(C(=C2)CO)O
• SMILES (Isomeric): C[C@H]1CCC(=O)C2=C1C=C(C(=C2)CO)O
• InChI: InChI=1S/C12H14O3/c1-7-2-3-11(14)10-4-8(6-13)12(15)5-9(7)10/h4-5,7,13,15H,2-3,6H2,1H3/t7-/m0/s1
• InChI Key: IJQHBEXYGZEXDE-ZETCQYMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.7428	74.28%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8239	82.39%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8352	83.52%
BSEP inhibitior	-	0.9193	91.93%
P-glycoprotein inhibitior	-	0.9587	95.87%
P-glycoprotein substrate	-	0.8525	85.25%
CYP3A4 substrate	+	0.5086	50.86%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.8003	80.03%
CYP3A4 inhibition	-	0.7516	75.16%
CYP2C9 inhibition	-	0.5961	59.61%
CYP2C19 inhibition	+	0.5599	55.99%
CYP2D6 inhibition	-	0.8470	84.70%
CYP1A2 inhibition	+	0.9383	93.83%
CYP2C8 inhibition	-	0.8967	89.67%
CYP inhibitory promiscuity	-	0.5942	59.42%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8810	88.10%
Carcinogenicity (trinary)	Non-required	0.6746	67.46%
Eye corrosion	-	0.9799	97.99%
Eye irritation	+	0.6215	62.15%
Skin irritation	-	0.5974	59.74%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7537	75.37%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5333	53.33%
skin sensitisation	-	0.5976	59.76%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8051	80.51%
Acute Oral Toxicity (c)	III	0.6380	63.80%
Estrogen receptor binding	-	0.7886	78.86%
Androgen receptor binding	-	0.7428	74.28%
Thyroid receptor binding	-	0.5965	59.65%
Glucocorticoid receptor binding	-	0.5653	56.53%
Aromatase binding	-	0.7436	74.36%
PPAR gamma	-	0.7170	71.70%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9078	90.78%

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	98.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.13%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.70%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.50%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.29%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.03%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.96%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.22%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.13%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.37%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.75%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.89%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.05%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11085002
• LOTUS: LTS0269420
• wikiData: Q105114067