2-[(S)-methylsulfinyl]-4,9-dihydro-[1,3]thiazino[6,5-b]indole

Details

• Internal ID: 16ba27fc-29b3-4a65-b99c-67c9e26d835b
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 2-[(S)-methylsulfinyl]-4,9-dihydro-[1,3]thiazino[6,5-b]indole
• SMILES (Canonical): CS(=O)C1=NCC2=C(S1)NC3=CC=CC=C23
• SMILES (Isomeric): C[S@](=O)C1=NCC2=C(S1)NC3=CC=CC=C23
• InChI: InChI=1S/C11H10N2OS2/c1-16(14)11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3/t16-/m0/s1
• InChI Key: YUXKTUVIOWXKPA-INIZCTEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀N₂OS₂
• Molecular Weight: 250.30 g/mol
• Exact Mass: 250.02345529 g/mol
• Topological Polar Surface Area (TPSA): 89.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9770	97.70%
Caco-2	-	0.5214	52.14%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5887	58.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5191	51.91%
P-glycoprotein inhibitior	-	0.9583	95.83%
P-glycoprotein substrate	-	0.7981	79.81%
CYP3A4 substrate	+	0.5760	57.60%
CYP2C9 substrate	+	0.6063	60.63%
CYP2D6 substrate	-	0.7958	79.58%
CYP3A4 inhibition	+	0.7434	74.34%
CYP2C9 inhibition	-	0.6784	67.84%
CYP2C19 inhibition	+	0.5734	57.34%
CYP2D6 inhibition	-	0.7935	79.35%
CYP1A2 inhibition	+	0.7531	75.31%
CYP2C8 inhibition	-	0.8272	82.72%
CYP inhibitory promiscuity	+	0.7975	79.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7120	71.20%
Carcinogenicity (trinary)	Non-required	0.6238	62.38%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.6540	65.40%
Skin irritation	-	0.7223	72.23%
Skin corrosion	-	0.9161	91.61%
Ames mutagenesis	+	0.5192	51.92%
Human Ether-a-go-go-Related Gene inhibition	-	0.5555	55.55%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.8215	82.15%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6450	64.50%
Acute Oral Toxicity (c)	III	0.5938	59.38%
Estrogen receptor binding	+	0.7764	77.64%
Androgen receptor binding	+	0.5577	55.77%
Thyroid receptor binding	-	0.5887	58.87%
Glucocorticoid receptor binding	+	0.7457	74.57%
Aromatase binding	+	0.8325	83.25%
PPAR gamma	+	0.7330	73.30%
Honey bee toxicity	-	0.8652	86.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.7322	73.22%

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	94.03%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.16%	88.56%
CHEMBL2535	P11166	Glucose transporter	88.61%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.52%	94.62%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.95%	93.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.18%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	84.60%	98.59%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.47%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.89%	94.08%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	82.59%	85.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.53%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	81.33%	94.73%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.92%	85.49%

Plants that contains it

• Brassica juncea

Cross-Links

• PubChem: 163191372
• LOTUS: LTS0022968
• wikiData: Q105365064