Erysolin

Details

• Internal ID: 2f02115e-5cde-4cef-85f3-601970101b2c
• Taxonomy: Organosulfur compounds > Sulfonyls > Sulfones
• IUPAC Name: 1-isothiocyanato-4-methylsulfonylbutane
• InChI: InChI=1S/C6H11NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h2-5H2,1H3
• InChI Key: WNCZPWWLBZOFJL-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₂S₂
• Molecular Weight: 193.30 g/mol
• Exact Mass: 193.02312094 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.91
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 504-84-7
• 1-isothiocyanato-4-methylsulfonylbutane
• DTXSID30198449
• Butane, 1-isothiocyanato-4-(methylsulfonyl)-
• RC3ZLS8P7M
• RefChem:137715
• DTXCID10120940
• 637-130-8
• 1-isothiocyanato-4-(methylsulfonyl)butane
• ACM-504847
• 1-isothiocyanato-4-methanesulfonylbutane
• Spectrum_001235
• SpecPlus_000632
• Spectrum2_001443
• Spectrum3_001471
• Spectrum4_001909
• Spectrum5_000598
• BSPBio_003021
• KBioGR_002504
• KBioSS_001715
• DivK1c_006728
• SCHEMBL437996
• SPECTRUM1501193
• SPBio_001305
• orb1700635
• CHEMBL1600484
• KBio1_001672
• KBio2_001715
• KBio2_004283
• KBio2_006851
• KBio3_002521
• 4-methylsulfonylbutyl isothiocyanate
• 4-Isothiocyanatobutyl methyl sulfone
• CCG-38863
• MFCD00214208
• AKOS006282271
• SDCCGMLS-0066701.P001
• 4-(Methylsulfonyl)-butyl isothiocyanate
• 1-isothiocyanato-4-methylsulfonyl-butane
• NCGC00095655-01
• NCGC00095655-02
• 1-Isothiocyanato-4-(methylsulphonyl)butane
• DB-216141
• HY-121213
• Isothiocyanic acid, 4-(methylsulfonyl)butyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8171	81.71%
Caco-2	+	0.8844	88.44%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Lysosomes	0.3745	37.45%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9527	95.27%
P-glycoprotein inhibitior	-	0.9709	97.09%
P-glycoprotein substrate	-	0.9151	91.51%
CYP3A4 substrate	-	0.6161	61.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7461	74.61%
CYP3A4 inhibition	-	0.9788	97.88%
CYP2C9 inhibition	-	0.8465	84.65%
CYP2C19 inhibition	-	0.7517	75.17%
CYP2D6 inhibition	-	0.8994	89.94%
CYP1A2 inhibition	-	0.7284	72.84%
CYP2C8 inhibition	-	0.9631	96.31%
CYP inhibitory promiscuity	-	0.9358	93.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5805	58.05%
Carcinogenicity (trinary)	Non-required	0.6627	66.27%
Eye corrosion	-	0.8291	82.91%
Eye irritation	+	0.7502	75.02%
Skin irritation	-	0.6362	63.62%
Skin corrosion	-	0.6770	67.70%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5399	53.99%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7587	75.87%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.7760	77.60%
Acute Oral Toxicity (c)	III	0.5859	58.59%
Estrogen receptor binding	-	0.6715	67.15%
Androgen receptor binding	-	0.9234	92.34%
Thyroid receptor binding	-	0.6846	68.46%
Glucocorticoid receptor binding	-	0.8560	85.60%
Aromatase binding	-	0.6877	68.77%
PPAR gamma	-	0.6973	69.73%
Honey bee toxicity	-	0.7422	74.22%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.6884	68.84%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP
CHEMBL4096	P04637	Cellular tumor antigen p53	10000 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	12589.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.71%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.31%	83.57%
CHEMBL4040	P28482	MAP kinase ERK2	82.87%	83.82%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.65%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	81.80%	94.73%
CHEMBL1952	P04818	Thymidylate synthase	81.66%	93.53%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.17%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.65%	96.09%

Plants that contains it

• Erythrina tholloniana
• Lepidium draba

Cross-Links

• PubChem: 3080557
• NPASS: NPC180872
• ChEMBL: CHEMBL1600484
• LOTUS: LTS0142740
• wikiData: Q83071220