2H-[1,2]thiazolo[5,4-b]indole

Details

• Internal ID: 01027374-df0b-47a8-9e84-afc5e68c3377
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 2H-[1,2]thiazolo[5,4-b]indole
• SMILES (Canonical): C1=CC=C2C(=C1)C3=CNSC3=N2
• SMILES (Isomeric): C1=CC=C2C(=C1)C3=CNSC3=N2
• InChI: InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,10H
• InChI Key: YPQKRKAUPLJHDT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₆N₂S
• Molecular Weight: 174.22 g/mol
• Exact Mass: 174.02516937 g/mol
• Topological Polar Surface Area (TPSA): 56.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 2
• 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	+	0.9935	99.35%
Caco-2	+	0.7317	73.17%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4485	44.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8208	82.08%
P-glycoprotein inhibitior	-	0.9832	98.32%
P-glycoprotein substrate	-	0.9467	94.67%
CYP3A4 substrate	-	0.6170	61.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8100	81.00%
CYP3A4 inhibition	-	0.6377	63.77%
CYP2C9 inhibition	-	0.8178	81.78%
CYP2C19 inhibition	-	0.5120	51.20%
CYP2D6 inhibition	-	0.7528	75.28%
CYP1A2 inhibition	+	0.8475	84.75%
CYP2C8 inhibition	+	0.5497	54.97%
CYP inhibitory promiscuity	+	0.8042	80.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6970	69.70%
Eye corrosion	-	0.9801	98.01%
Eye irritation	+	0.9444	94.44%
Skin irritation	+	0.5861	58.61%
Skin corrosion	-	0.8420	84.20%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6259	62.59%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.7683	76.83%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5091	50.91%
Acute Oral Toxicity (c)	II	0.4280	42.80%
Estrogen receptor binding	-	0.4817	48.17%
Androgen receptor binding	+	0.6623	66.23%
Thyroid receptor binding	-	0.5406	54.06%
Glucocorticoid receptor binding	+	0.6918	69.18%
Aromatase binding	+	0.7838	78.38%
PPAR gamma	-	0.5148	51.48%
Honey bee toxicity	-	0.9232	92.32%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.8400	84.00%
Fish aquatic toxicity	+	0.7617	76.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.19%	94.62%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	91.55%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.69%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.07%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.84%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.80%	99.23%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.83%	94.23%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.40%	92.67%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.98%	96.25%
CHEMBL1914	P06276	Butyrylcholinesterase	81.22%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.89%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.86%	96.67%
CHEMBL1781	P11387	DNA topoisomerase I	80.79%	97.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.57%	96.39%

Plants that contains it

• Brassica juncea

Cross-Links

• PubChem: 189690
• NPASS: NPC50121