(4S)-4-hydroxy-6-methyl-4-propan-2-yl-2,3-dihydronaphthalen-1-one

Details

• Internal ID: 32983b92-547d-4586-9683-be124d32867a
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4S)-4-hydroxy-6-methyl-4-propan-2-yl-2,3-dihydronaphthalen-1-one
• SMILES (Canonical): CC1=CC2=C(C=C1)C(=O)CCC2(C(C)C)O
• SMILES (Isomeric): CC1=CC2=C(C=C1)C(=O)CC[C@@]2(C(C)C)O
• InChI: InChI=1S/C14H18O2/c1-9(2)14(16)7-6-13(15)11-5-4-10(3)8-12(11)14/h4-5,8-9,16H,6-7H2,1-3H3/t14-/m0/s1
• InChI Key: MTSNNQKEEOCXOZ-AWEZNQCLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

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	+	0.8463	84.63%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7578	75.78%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9450	94.50%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8366	83.66%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.9117	91.17%
CYP3A4 substrate	-	0.5532	55.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7688	76.88%
CYP3A4 inhibition	-	0.8666	86.66%
CYP2C9 inhibition	-	0.8244	82.44%
CYP2C19 inhibition	-	0.7931	79.31%
CYP2D6 inhibition	-	0.8891	88.91%
CYP1A2 inhibition	+	0.5264	52.64%
CYP2C8 inhibition	-	0.9566	95.66%
CYP inhibitory promiscuity	-	0.9396	93.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8311	83.11%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.4932	49.32%
Skin irritation	+	0.5074	50.74%
Skin corrosion	-	0.9178	91.78%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7168	71.68%
Micronuclear	-	0.9282	92.82%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.5779	57.79%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6462	64.62%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.8563	85.63%
Androgen receptor binding	-	0.6710	67.10%
Thyroid receptor binding	-	0.5330	53.30%
Glucocorticoid receptor binding	-	0.6063	60.63%
Aromatase binding	-	0.8004	80.04%
PPAR gamma	-	0.6771	67.71%
Honey bee toxicity	-	0.9620	96.20%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7870	78.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.57%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.64%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.39%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.47%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.28%	93.40%
CHEMBL4208	P20618	Proteasome component C5	87.52%	90.00%
CHEMBL4581	P52732	Kinesin-like protein 1	87.45%	93.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.24%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.73%	93.03%

Plants that contains it

• Alpinia oxyphylla

Cross-Links

• PubChem: 162991562
• LOTUS: LTS0009943
• wikiData: Q105171854