Dipropyl sulfone

Details

• Internal ID: 808d269c-d02f-420c-a8d6-ac6310c9b6d3
• Taxonomy: Organosulfur compounds > Sulfonyls > Sulfones
• IUPAC Name: 1-propylsulfonylpropane
• SMILES (Canonical): CCCS(=O)(=O)CCC
• SMILES (Isomeric): CCCS(=O)(=O)CCC
• InChI: InChI=1S/C6H14O2S/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3
• InChI Key: JEXYCADTAFPULN-UHFFFAOYSA-N
• Popularity: 27 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄O₂S
• Molecular Weight: 150.24 g/mol
• Exact Mass: 150.07145086 g/mol
• Topological Polar Surface Area (TPSA): 42.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• DIPROPYL SULFONE
• 598-03-8
• Di-n-propyl sulfone
• Propane, 1,1'-sulfonylbis-
• Dipropyl sulphone
• 1-(Propylsulfonyl)propane
• 1-propylsulfonylpropane
• 1-(propane-1-sulfonyl)propane
• UNII-581DRO3V26
• HSDB 6466
• 581DRO3V26
• NSC 4865
• NSC-4865
• EINECS 209-913-0
• AI3-02075
• n-Propyl sulfone
• Propane,1'-sulfonylbis-
• 1,1'-Sulphonylbispropane
• 1-(Propylsulfonyl)propane #
• SCHEMBL152599
• DIPROPYL SULFONE [HSDB]
• DTXSID6060501
• NSC4865
• JEXYCADTAFPULN-UHFFFAOYSA-N
• MFCD00007570
• AKOS006223691
• AS-58840
• D1171
• FT-0632487
• D89800
• A832476
• Q27261538
• InChI=1/C6H14O2S/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9544	95.44%
Caco-2	+	0.9496	94.96%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Plasma membrane	0.3403	34.03%
OATP2B1 inhibitior	-	0.8359	83.59%
OATP1B1 inhibitior	+	0.9555	95.55%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9447	94.47%
P-glycoprotein inhibitior	-	0.9837	98.37%
P-glycoprotein substrate	-	0.9849	98.49%
CYP3A4 substrate	-	0.7815	78.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7704	77.04%
CYP3A4 inhibition	-	0.9603	96.03%
CYP2C9 inhibition	-	0.8257	82.57%
CYP2C19 inhibition	-	0.7513	75.13%
CYP2D6 inhibition	-	0.9072	90.72%
CYP1A2 inhibition	-	0.8295	82.95%
CYP2C8 inhibition	-	0.9944	99.44%
CYP inhibitory promiscuity	-	0.8938	89.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6196	61.96%
Carcinogenicity (trinary)	Non-required	0.7019	70.19%
Eye corrosion	+	0.6656	66.56%
Eye irritation	+	0.9829	98.29%
Skin irritation	-	0.6829	68.29%
Skin corrosion	+	0.5621	56.21%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6819	68.19%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6505	65.05%
skin sensitisation	-	0.5493	54.93%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6830	68.30%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6379	63.79%
Acute Oral Toxicity (c)	III	0.4188	41.88%
Estrogen receptor binding	-	0.9542	95.42%
Androgen receptor binding	-	0.8571	85.71%
Thyroid receptor binding	-	0.8023	80.23%
Glucocorticoid receptor binding	-	0.9423	94.23%
Aromatase binding	-	0.9096	90.96%
PPAR gamma	-	0.8527	85.27%
Honey bee toxicity	-	0.9135	91.35%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8421	84.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.86%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.02%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	82.71%	83.82%

Plants that contains it

• Chrysanthemum oreastrum

Cross-Links

• PubChem: 11709
• NPASS: NPC302153
• LOTUS: LTS0197544
• wikiData: Q27261538