1(2H)-Naphthalenone, 3,4-dihydro-3-(1-hydroxy-1-methylethyl)-5,8-dimethyl-, (S)-

Details

• Internal ID: 4933afa8-fc0a-4917-8fba-ef13af398f69
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3S)-3-(2-hydroxypropan-2-yl)-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1=C2CC(CC(=O)C2=C(C=C1)C)C(C)(C)O
• SMILES (Isomeric): CC1=C2C[C@@H](CC(=O)C2=C(C=C1)C)C(C)(C)O
• InChI: InChI=1S/C15H20O2/c1-9-5-6-10(2)14-12(9)7-11(8-13(14)16)15(3,4)17/h5-6,11,17H,7-8H2,1-4H3/t11-/m0/s1
• InChI Key: YSQRFFYEEJPEGR-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 1(2H)-Naphthalenone, 3,4-dihydro-3-(1-hydroxy-1-methylethyl)-5,8-dimethyl-, (S)-
• 61302-57-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9162	91.62%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8192	81.92%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9664	96.64%
OATP1B3 inhibitior	+	0.9620	96.20%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6069	60.69%
P-glycoprotein inhibitior	-	0.9436	94.36%
P-glycoprotein substrate	-	0.8857	88.57%
CYP3A4 substrate	-	0.5921	59.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8142	81.42%
CYP3A4 inhibition	-	0.9028	90.28%
CYP2C9 inhibition	-	0.7849	78.49%
CYP2C19 inhibition	-	0.7301	73.01%
CYP2D6 inhibition	-	0.9166	91.66%
CYP1A2 inhibition	-	0.6199	61.99%
CYP2C8 inhibition	-	0.8302	83.02%
CYP inhibitory promiscuity	-	0.9278	92.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8224	82.24%
Carcinogenicity (trinary)	Non-required	0.6498	64.98%
Eye corrosion	-	0.9715	97.15%
Eye irritation	-	0.4871	48.71%
Skin irritation	-	0.6042	60.42%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4223	42.23%
Micronuclear	-	0.8982	89.82%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.5475	54.75%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7193	71.93%
Acute Oral Toxicity (c)	III	0.7986	79.86%
Estrogen receptor binding	-	0.5882	58.82%
Androgen receptor binding	-	0.7156	71.56%
Thyroid receptor binding	-	0.5427	54.27%
Glucocorticoid receptor binding	+	0.5832	58.32%
Aromatase binding	-	0.8154	81.54%
PPAR gamma	+	0.7181	71.81%
Honey bee toxicity	-	0.9564	95.64%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9482	94.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.45%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.43%	90.93%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.62%	93.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.70%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.06%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.98%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.23%	89.00%

Plants that contains it

• Emmotum nitens

Cross-Links

• PubChem: 162820610
• LOTUS: LTS0090313
• wikiData: Q105360575