2-Pentanone

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	470cf74a-518e-449d-82c6-31635415d550
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name	pentan-2-one
SMILES (Canonical)	CCCC(=O)C
SMILES (Isomeric)	CCCC(=O)C
InChI	InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChI Key	XNLICIUVMPYHGG-UHFFFAOYSA-N
Popularity	2,340 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₁₀O
Molecular Weight	86.13 g/mol
Exact Mass	86.073164938 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	0.90
Atomic LogP (AlogP)	1.38
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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PENTAN-2-ONE

107-87-9

METHYL PROPYL KETONE

Ethyl acetone

Pentanone

Ethylacetone

Methyl n-propyl ketone

Propyl methyl ketone

Metylopropyloketon

Methylpropyl ketone

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	+	0.9946	99.46%
Caco-2	+	0.8820	88.20%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4786	47.86%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9494	94.94%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9125	91.25%
P-glycoprotein inhibitior	-	0.9846	98.46%
P-glycoprotein substrate	-	0.9681	96.81%
CYP3A4 substrate	-	0.7808	78.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7622	76.22%
CYP3A4 inhibition	-	0.9801	98.01%
CYP2C9 inhibition	-	0.9568	95.68%
CYP2C19 inhibition	-	0.9367	93.67%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	+	0.6459	64.59%
CYP2C8 inhibition	-	0.9922	99.22%
CYP inhibitory promiscuity	-	0.8855	88.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.7427	74.27%
Eye corrosion	+	0.9890	98.90%
Eye irritation	+	0.9962	99.62%
Skin irritation	+	0.7993	79.93%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8195	81.95%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7573	75.73%
skin sensitisation	+	0.8160	81.60%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5317	53.17%
Acute Oral Toxicity (c)	III	0.8527	85.27%
Estrogen receptor binding	-	0.9728	97.28%
Androgen receptor binding	-	0.9675	96.75%
Thyroid receptor binding	-	0.9231	92.31%
Glucocorticoid receptor binding	-	0.9606	96.06%
Aromatase binding	-	0.9163	91.63%
PPAR gamma	-	0.9406	94.06%
Honey bee toxicity	-	0.9791	97.91%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7832	78.32%
Fish aquatic toxicity	-	0.6847	68.47%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.79%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	83.18%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.71%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Dendrobium × superbiens

Dendrobium chrysanthum