2-(3-hex-1-enylphenyl)acetate

Details

• Internal ID: 68bb611b-20e6-40de-9f70-06e41b9220ea
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 2-(3-hex-1-enylphenyl)acetate
• SMILES (Canonical): CCCCC=CC1=CC=CC(=C1)CC(=O)[O-]
• SMILES (Isomeric): CCCCC=CC1=CC=CC(=C1)CC(=O)[O-]
• InChI: InChI=1S/C14H18O2/c1-2-3-4-5-7-12-8-6-9-13(10-12)11-14(15)16/h5-10H,2-4,11H2,1H3,(H,15,16)/p-1
• InChI Key: GOFXAKIDQZQLHV-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇O₂-
• Molecular Weight: 217.28 g/mol
• Exact Mass: 217.122854781 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.9454	94.54%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Plasma membrane	0.8456	84.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7967	79.67%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6817	68.17%
P-glycoprotein inhibitior	-	0.9585	95.85%
P-glycoprotein substrate	-	0.8301	83.01%
CYP3A4 substrate	-	0.5639	56.39%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.9173	91.73%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.7537	75.37%
CYP2D6 inhibition	-	0.9016	90.16%
CYP1A2 inhibition	+	0.6917	69.17%
CYP2C8 inhibition	-	0.6263	62.63%
CYP inhibitory promiscuity	-	0.8302	83.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6631	66.31%
Carcinogenicity (trinary)	Non-required	0.6497	64.97%
Eye corrosion	+	0.5627	56.27%
Eye irritation	+	0.8184	81.84%
Skin irritation	+	0.8816	88.16%
Skin corrosion	-	0.7147	71.47%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5881	58.81%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.6804	68.04%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7812	78.12%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7902	79.02%
Acute Oral Toxicity (c)	III	0.8438	84.38%
Estrogen receptor binding	-	0.5352	53.52%
Androgen receptor binding	-	0.5658	56.58%
Thyroid receptor binding	-	0.5063	50.63%
Glucocorticoid receptor binding	+	0.6844	68.44%
Aromatase binding	-	0.4830	48.30%
PPAR gamma	+	0.9094	90.94%
Honey bee toxicity	-	0.9813	98.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9765	97.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.80%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.02%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.87%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.52%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.25%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.56%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.40%	96.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.82%	91.71%
CHEMBL1907	P15144	Aminopeptidase N	88.75%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.13%	96.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.10%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.60%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	80.65%	97.00%

Plants that contains it

• Mentha arvensis
• Mentha canadensis

Cross-Links

• PubChem: 53411158
• NPASS: NPC53701