Butyl formate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	54aae5cb-9434-481f-9342-154ae48c660f
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name	butyl formate
SMILES (Canonical)	CCCCOC=O
SMILES (Isomeric)	CCCCOC=O
InChI	InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
InChI Key	NMJJFJNHVMGPGM-UHFFFAOYSA-N
Popularity	223 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₁₀O₂
Molecular Weight	102.13 g/mol
Exact Mass	102.068079557 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	1.40
Atomic LogP (AlogP)	0.96
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	4

Synonyms

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592-84-7

n-Butyl formate

Formic acid, butyl ester

Butyl methanoate

n-Butyl methanoate

Formic acid butyl ester

FEMA No. 2196

Butylester kyseliny mravenci

NSC 6969

Butylester kyseliny mravenci [Czech]

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8342	83.42%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5947	59.47%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9507	95.07%
P-glycoprotein inhibitior	-	0.9892	98.92%
P-glycoprotein substrate	-	0.9644	96.44%
CYP3A4 substrate	-	0.6350	63.50%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8208	82.08%
CYP3A4 inhibition	-	0.9765	97.65%
CYP2C9 inhibition	-	0.9212	92.12%
CYP2C19 inhibition	-	0.8328	83.28%
CYP2D6 inhibition	-	0.9547	95.47%
CYP1A2 inhibition	+	0.6549	65.49%
CYP2C8 inhibition	-	0.9308	93.08%
CYP inhibitory promiscuity	-	0.9004	90.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5567	55.67%
Eye corrosion	+	0.9967	99.67%
Eye irritation	+	0.9865	98.65%
Skin irritation	+	0.8988	89.88%
Skin corrosion	-	0.6411	64.11%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6863	68.63%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5330	53.30%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.7809	78.09%
Acute Oral Toxicity (c)	III	0.8399	83.99%
Estrogen receptor binding	-	0.8712	87.12%
Androgen receptor binding	-	0.8366	83.66%
Thyroid receptor binding	-	0.8145	81.45%
Glucocorticoid receptor binding	-	0.8785	87.85%
Aromatase binding	-	0.8813	88.13%
PPAR gamma	-	0.8906	89.06%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6552	65.52%
Fish aquatic toxicity	+	0.6578	65.78%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.57%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.51%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.26%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	87.23%	93.31%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.77%	80.78%
CHEMBL255	P29275	Adenosine A2b receptor	82.24%	98.59%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.76%	86.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Plectranthus glabratus