1-Phenylhexa-2,4-diynyl acetate

Details

• Internal ID: 92130c5e-3710-432a-8e86-54a0849d9684
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: 1-phenylhexa-2,4-diynyl acetate
• SMILES (Canonical): CC#CC#CC(C1=CC=CC=C1)OC(=O)C
• SMILES (Isomeric): CC#CC#CC(C1=CC=CC=C1)OC(=O)C
• InChI: InChI=1S/C14H12O2/c1-3-4-6-11-14(16-12(2)15)13-9-7-5-8-10-13/h5,7-10,14H,1-2H3
• InChI Key: MRWJNCIDWYRMNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₂
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	-	0.5919	59.19%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8204	82.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9601	96.01%
OATP1B3 inhibitior	+	0.9717	97.17%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7953	79.53%
P-glycoprotein inhibitior	-	0.9465	94.65%
P-glycoprotein substrate	-	0.9655	96.55%
CYP3A4 substrate	-	0.6069	60.69%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.9295	92.95%
CYP2C9 inhibition	-	0.8940	89.40%
CYP2C19 inhibition	-	0.8862	88.62%
CYP2D6 inhibition	-	0.9622	96.22%
CYP1A2 inhibition	+	0.5243	52.43%
CYP2C8 inhibition	-	0.9641	96.41%
CYP inhibitory promiscuity	-	0.7256	72.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5514	55.14%
Carcinogenicity (trinary)	Non-required	0.6646	66.46%
Eye corrosion	+	0.8853	88.53%
Eye irritation	-	0.7734	77.34%
Skin irritation	+	0.7646	76.46%
Skin corrosion	-	0.9010	90.10%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5283	52.83%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.7387	73.87%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.4656	46.56%
Acute Oral Toxicity (c)	III	0.8227	82.27%
Estrogen receptor binding	-	0.6316	63.16%
Androgen receptor binding	-	0.5317	53.17%
Thyroid receptor binding	-	0.6829	68.29%
Glucocorticoid receptor binding	-	0.5878	58.78%
Aromatase binding	-	0.5308	53.08%
PPAR gamma	-	0.6945	69.45%
Honey bee toxicity	-	0.8318	83.18%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.8728	87.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.20%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	95.18%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.98%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.89%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.21%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.81%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.10%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	83.71%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	83.47%	90.17%
CHEMBL2535	P11166	Glucose transporter	80.89%	98.75%
CHEMBL5028	O14672	ADAM10	80.38%	97.50%

Plants that contains it

• Argyranthemum frutescens
• Cheirolophus canariensis
• Glebionis carinata
• Lepidophorum repandum

Cross-Links

• PubChem: 101416014
• LOTUS: LTS0142029
• wikiData: Q105170973