2,4-Dimethyl-3-pentanone

Details

• Internal ID: cd526c13-ad41-488d-84d7-ee9a6be029f8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 2,4-dimethylpentan-3-one
• SMILES (Canonical): CC(C)C(=O)C(C)C
• SMILES (Isomeric): CC(C)C(=O)C(C)C
• InChI: InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
• InChI Key: HXVNBWAKAOHACI-UHFFFAOYSA-N
• Popularity: 380 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O
• Molecular Weight: 114.19 g/mol
• Exact Mass: 114.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 565-80-0
• Diisopropyl ketone
• 2,4-Dimethylpentan-3-one
• Isobutyrone
• Isopropyl ketone
• 3-Pentanone, 2,4-dimethyl-
• DIISOPROPYLKETONE
• 2,4-dimethyl-pentan-3-one
• EINECS 209-294-7
• NSC 14662
• (iso-C3H7)2CO
• UNII-7AAP3A50IG
• PM 2763
• 7AAP3A50IG
• DTXSID3038771
• 3-PENTANONE,2,4-DIMETHYL
• NSC-14662
• MFCD00008918
• isopropylketone
• diisopropylketon
• di-iso-propyl ketone
• 3-Pentanone,4-dimethyl-
• SCHEMBL25173
• 2, 4-Dimethyl-3-pentanone
• Dimethyl-3-pentanone, 2,4-
• CHEMBL3560924
• DTXCID1018771
• CHEBI:87754
• 2,4-Dimethyl-3-pentanone, 98%
• NSC14662
• Tox21_303876
• AKOS005206866
• NCGC00357269-01
• CAS-565-80-0
• LS-101945
• D0770
• FT-0610158
• EN300-67377
• 2,4-Dimethyl-3-pentanone (diisopropyl ketone)
• A831104
• Q27159900
• InChI=1/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	-	0.6052	60.52%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6093	60.93%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.9734	97.34%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9363	93.63%
P-glycoprotein inhibitior	-	0.9788	97.88%
P-glycoprotein substrate	-	0.9927	99.27%
CYP3A4 substrate	-	0.8164	81.64%
CYP2C9 substrate	-	0.8245	82.45%
CYP2D6 substrate	-	0.8049	80.49%
CYP3A4 inhibition	-	0.9790	97.90%
CYP2C9 inhibition	-	0.9611	96.11%
CYP2C19 inhibition	-	0.9528	95.28%
CYP2D6 inhibition	-	0.9591	95.91%
CYP1A2 inhibition	-	0.8316	83.16%
CYP2C8 inhibition	-	0.9986	99.86%
CYP inhibitory promiscuity	-	0.9057	90.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5883	58.83%
Carcinogenicity (trinary)	Non-required	0.6565	65.65%
Eye corrosion	+	0.9973	99.73%
Eye irritation	+	0.9873	98.73%
Skin irritation	+	0.8035	80.35%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7633	76.33%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	+	0.5202	52.02%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6722	67.22%
Acute Oral Toxicity (c)	III	0.7992	79.92%
Estrogen receptor binding	-	0.8365	83.65%
Androgen receptor binding	-	0.8679	86.79%
Thyroid receptor binding	-	0.8503	85.03%
Glucocorticoid receptor binding	-	0.8608	86.08%
Aromatase binding	-	0.7994	79.94%
PPAR gamma	-	0.8607	86.07%
Honey bee toxicity	-	0.9395	93.95%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9649	96.49%
Fish aquatic toxicity	-	0.7594	75.94%

Targets

Proven Targets:

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	88.33%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.71%	83.82%
CHEMBL2581	P07339	Cathepsin D	83.43%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.36%	100.00%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 11271
• NPASS: NPC91093