1,8-Dimethyltetralin

Details

• Internal ID: ecf41ef4-5ba0-4f66-b77d-0f2f22256d72
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 1,8-dimethyl-1,2,3,4-tetrahydronaphthalene
• SMILES (Canonical): CC1CCCC2=CC=CC(=C12)C
• SMILES (Isomeric): CC1CCCC2=CC=CC(=C12)C
• InChI: InChI=1S/C12H16/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3,5,7,10H,4,6,8H2,1-2H3
• InChI Key: KVNZVXVZQFTXNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆
• Molecular Weight: 160.25 g/mol
• Exact Mass: 160.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 25419-33-4
• 1,8-DIMETHYLTETRALINE
• 1,8-dimethyl-1,2,3,4-tetrahydronaphthalene
• Naphthalene, 1,2,3,4-tetrahydro-1,8-dimethyl-
• Naphthalene,1,2,3,4-tetrahydro-1,8-dimethyl-
• 1,8-Dimethyl-[1,2,3,4-tetrahydronaphthalene]
• DTXSID10880794
• KVNZVXVZQFTXNA-UHFFFAOYSA-N
• AKOS006273621
• FT-0759913

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9653	96.53%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.7446	74.46%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9259	92.59%
P-glycoprotein inhibitior	-	0.9900	99.00%
P-glycoprotein substrate	-	0.8811	88.11%
CYP3A4 substrate	-	0.5544	55.44%
CYP2C9 substrate	-	0.6417	64.17%
CYP2D6 substrate	+	0.3802	38.02%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.9289	92.89%
CYP2C19 inhibition	-	0.8250	82.50%
CYP2D6 inhibition	-	0.8783	87.83%
CYP1A2 inhibition	-	0.6247	62.47%
CYP2C8 inhibition	-	0.9058	90.58%
CYP inhibitory promiscuity	-	0.7203	72.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.4160	41.60%
Eye corrosion	-	0.6144	61.44%
Eye irritation	+	0.7752	77.52%
Skin irritation	+	0.6409	64.09%
Skin corrosion	-	0.7875	78.75%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4403	44.03%
Micronuclear	-	0.9582	95.82%
Hepatotoxicity	-	0.5184	51.84%
skin sensitisation	+	0.7987	79.87%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9126	91.26%
Acute Oral Toxicity (c)	IV	0.6158	61.58%
Estrogen receptor binding	-	0.9582	95.82%
Androgen receptor binding	-	0.7618	76.18%
Thyroid receptor binding	-	0.8426	84.26%
Glucocorticoid receptor binding	-	0.8922	89.22%
Aromatase binding	-	0.8770	87.70%
PPAR gamma	-	0.8581	85.81%
Honey bee toxicity	-	0.9819	98.19%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.52%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.92%	97.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.42%	96.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.25%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.50%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.54%	91.49%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	81.83%	96.42%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.30%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.23%	86.33%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.16%	91.43%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.09%	81.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.66%	96.09%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 32970
• NPASS: NPC193323