3-[2-(1,2,5-trimethyl-3,4-dihydro-2H-naphthalen-1-yl)ethyl]furan

Details

• Internal ID: bf7ac1aa-6fff-4bde-9aed-67800e1d5cb8
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 3-[2-(1,2,5-trimethyl-3,4-dihydro-2H-naphthalen-1-yl)ethyl]furan
• SMILES (Canonical): CC1CCC2=C(C=CC=C2C1(C)CCC3=COC=C3)C
• SMILES (Isomeric): CC1CCC2=C(C=CC=C2C1(C)CCC3=COC=C3)C
• InChI: InChI=1S/C19H24O/c1-14-5-4-6-18-17(14)8-7-15(2)19(18,3)11-9-16-10-12-20-13-16/h4-6,10,12-13,15H,7-9,11H2,1-3H3
• InChI Key: AGGPUUMEPJTKDC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O
• Molecular Weight: 268.40 g/mol
• Exact Mass: 268.182715385 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.06
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.9382	93.82%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4146	41.46%
OATP2B1 inhibitior	-	0.7259	72.59%
OATP1B1 inhibitior	+	0.8159	81.59%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5877	58.77%
P-glycoprotein inhibitior	-	0.7793	77.93%
P-glycoprotein substrate	-	0.5179	51.79%
CYP3A4 substrate	+	0.6412	64.12%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	+	0.3678	36.78%
CYP3A4 inhibition	-	0.8592	85.92%
CYP2C9 inhibition	-	0.7190	71.90%
CYP2C19 inhibition	+	0.5634	56.34%
CYP2D6 inhibition	-	0.8902	89.02%
CYP1A2 inhibition	-	0.5994	59.94%
CYP2C8 inhibition	+	0.4795	47.95%
CYP inhibitory promiscuity	+	0.6300	63.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.4198	41.98%
Eye corrosion	-	0.9712	97.12%
Eye irritation	-	0.9642	96.42%
Skin irritation	-	0.7424	74.24%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9017	90.17%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5801	58.01%
skin sensitisation	-	0.5636	56.36%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8937	89.37%
Acute Oral Toxicity (c)	III	0.5660	56.60%
Estrogen receptor binding	-	0.6053	60.53%
Androgen receptor binding	+	0.5336	53.36%
Thyroid receptor binding	+	0.5521	55.21%
Glucocorticoid receptor binding	-	0.5513	55.13%
Aromatase binding	+	0.6728	67.28%
PPAR gamma	-	0.5602	56.02%
Honey bee toxicity	-	0.9278	92.78%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.11%	98.95%
CHEMBL5805	Q9NR97	Toll-like receptor 8	92.81%	96.25%
CHEMBL2996	Q05655	Protein kinase C delta	91.07%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.80%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	90.09%	93.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.37%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.18%	86.33%
CHEMBL240	Q12809	HERG	89.09%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.63%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.21%	95.89%
CHEMBL4444	P04070	Vitamin K-dependent protein C	85.35%	93.89%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.39%	95.34%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.51%	81.29%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.32%	90.71%

Plants that contains it

• Croton cortesianus

Cross-Links

• PubChem: 162950339
• LOTUS: LTS0219143
• wikiData: Q104911761