6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid

Details

• Internal ID: dfc0c50b-e329-4235-b700-f3080a063d97
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid
• SMILES (Canonical): CCC=CC1=C(C=CC(=C1)C)CCCCCC(=O)O
• SMILES (Isomeric): CC/C=C/C1=C(C=CC(=C1)C)CCCCCC(=O)O
• InChI: InChI=1S/C17H24O2/c1-3-4-8-16-13-14(2)11-12-15(16)9-6-5-7-10-17(18)19/h4,8,11-13H,3,5-7,9-10H2,1-2H3,(H,18,19)/b8-4+
• InChI Key: MBKORRFLZXWAJL-XBXARRHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.9349	93.49%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5385	53.85%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8235	82.35%
OATP1B3 inhibitior	+	0.9175	91.75%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6809	68.09%
P-glycoprotein inhibitior	-	0.8536	85.36%
P-glycoprotein substrate	-	0.8493	84.93%
CYP3A4 substrate	-	0.5640	56.40%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.8991	89.91%
CYP2C9 inhibition	-	0.8633	86.33%
CYP2C19 inhibition	-	0.8802	88.02%
CYP2D6 inhibition	-	0.9168	91.68%
CYP1A2 inhibition	-	0.6978	69.78%
CYP2C8 inhibition	-	0.6483	64.83%
CYP inhibitory promiscuity	-	0.8420	84.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6927	69.27%
Carcinogenicity (trinary)	Non-required	0.6936	69.36%
Eye corrosion	-	0.9315	93.15%
Eye irritation	+	0.5677	56.77%
Skin irritation	-	0.5460	54.60%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7071	70.71%
Micronuclear	-	0.9526	95.26%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.8313	83.13%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5982	59.82%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8174	81.74%
Acute Oral Toxicity (c)	III	0.7209	72.09%
Estrogen receptor binding	+	0.6221	62.21%
Androgen receptor binding	-	0.5139	51.39%
Thyroid receptor binding	+	0.5370	53.70%
Glucocorticoid receptor binding	-	0.6469	64.69%
Aromatase binding	-	0.5958	59.58%
PPAR gamma	+	0.7178	71.78%
Honey bee toxicity	-	0.9787	97.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9882	98.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.89%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.96%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.19%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.40%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	90.48%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	90.36%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL1781	P11387	DNA topoisomerase I	87.85%	97.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.70%	96.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.70%	92.08%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.53%	98.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	80.77%	92.26%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.62%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71734570
• LOTUS: LTS0052208
• wikiData: Q105160824