Hex-1-enyl formate

Details

• Internal ID: 19f05b5a-42dc-473e-9846-18f978eebc92
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Enol esters
• IUPAC Name: hex-1-enyl formate
• SMILES (Canonical): CCCCC=COC=O
• SMILES (Isomeric): CCCCC=COC=O
• InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h5-7H,2-4H2,1H3
• InChI Key: XHPVOWHUFPYUNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₂
• Molecular Weight: 128.17 g/mol
• Exact Mass: 128.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

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	+	0.9272	92.72%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.6370	63.70%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.8653	86.53%
OATP1B3 inhibitior	+	0.9061	90.61%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9527	95.27%
P-glycoprotein inhibitior	-	0.9915	99.15%
P-glycoprotein substrate	-	0.9191	91.91%
CYP3A4 substrate	-	0.6479	64.79%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8250	82.50%
CYP3A4 inhibition	-	0.9788	97.88%
CYP2C9 inhibition	-	0.9003	90.03%
CYP2C19 inhibition	-	0.8621	86.21%
CYP2D6 inhibition	-	0.9532	95.32%
CYP1A2 inhibition	+	0.5781	57.81%
CYP2C8 inhibition	-	0.9396	93.96%
CYP inhibitory promiscuity	-	0.8076	80.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5280	52.80%
Carcinogenicity (trinary)	Non-required	0.5547	55.47%
Eye corrosion	+	0.9904	99.04%
Eye irritation	+	0.9873	98.73%
Skin irritation	+	0.9230	92.30%
Skin corrosion	+	0.6534	65.34%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6008	60.08%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6274	62.74%
skin sensitisation	+	0.9350	93.50%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6545	65.45%
Acute Oral Toxicity (c)	III	0.8219	82.19%
Estrogen receptor binding	-	0.7883	78.83%
Androgen receptor binding	-	0.8677	86.77%
Thyroid receptor binding	-	0.6872	68.72%
Glucocorticoid receptor binding	-	0.6791	67.91%
Aromatase binding	-	0.8400	84.00%
PPAR gamma	-	0.6998	69.98%
Honey bee toxicity	-	0.9517	95.17%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9284	92.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.63%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.14%	96.09%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.18%	86.67%
CHEMBL3401	O75469	Pregnane X receptor	83.05%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.60%	92.08%

Plants that contains it

• Rhanterium epapposum

Cross-Links

• PubChem: 53738491
• LOTUS: LTS0074509
• wikiData: Q105328246