methyl (S)-3-formyl-1H-indole-2-sulfinate

Details

• Internal ID: 3c706721-7436-41fa-96f6-c5bc23c0513c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: methyl (S)-3-formyl-1H-indole-2-sulfinate
• SMILES (Canonical): COS(=O)C1=C(C2=CC=CC=C2N1)C=O
• SMILES (Isomeric): CO[S@](=O)C1=C(C2=CC=CC=C2N1)C=O
• InChI: InChI=1S/C10H9NO3S/c1-14-15(13)10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3/t15-/m0/s1
• InChI Key: OWWULYVDNVCJLP-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO₃S
• Molecular Weight: 223.25 g/mol
• Exact Mass: 223.03031432 g/mol
• Topological Polar Surface Area (TPSA): 78.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 137761-23-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.6176	61.76%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5154	51.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8167	81.67%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8712	87.12%
P-glycoprotein inhibitior	-	0.9494	94.94%
P-glycoprotein substrate	-	0.8602	86.02%
CYP3A4 substrate	+	0.5177	51.77%
CYP2C9 substrate	-	0.7914	79.14%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	-	0.9170	91.70%
CYP2C9 inhibition	-	0.6095	60.95%
CYP2C19 inhibition	+	0.5487	54.87%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	+	0.6527	65.27%
CYP2C8 inhibition	-	0.6122	61.22%
CYP inhibitory promiscuity	+	0.5087	50.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5901	59.01%
Carcinogenicity (trinary)	Non-required	0.5884	58.84%
Eye corrosion	-	0.9415	94.15%
Eye irritation	+	0.9379	93.79%
Skin irritation	-	0.7506	75.06%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5943	59.43%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8560	85.60%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5820	58.20%
Acute Oral Toxicity (c)	III	0.5409	54.09%
Estrogen receptor binding	-	0.5302	53.02%
Androgen receptor binding	-	0.5352	53.52%
Thyroid receptor binding	-	0.7892	78.92%
Glucocorticoid receptor binding	-	0.8186	81.86%
Aromatase binding	-	0.5958	59.58%
PPAR gamma	-	0.8085	80.85%
Honey bee toxicity	-	0.7852	78.52%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9453	94.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.41%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.07%	98.11%
CHEMBL1951	P21397	Monoamine oxidase A	86.86%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.18%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.16%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.36%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.76%	91.71%
CHEMBL255	P29275	Adenosine A2b receptor	81.49%	98.59%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.71%	96.00%

Plants that contains it

• Brassica oleracea

Cross-Links

• PubChem: 131847458
• LOTUS: LTS0210564
• wikiData: Q105202359