pulicatin F

Details

• Internal ID: 95602654-78c6-4634-a268-f17d8edc37ca
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > Thiazolecarboxylic acids and derivatives > Thiazolecarboxamides
• IUPAC Name: 2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
• SMILES (Canonical): C1=CC=C(C(=C1)C2=NC(=CS2)C(=O)N)O
• SMILES (Isomeric): C1=CC=C(C(=C1)C2=NC(=CS2)C(=O)N)O
• InChI: InChI=1S/C10H8N2O2S/c11-9(14)7-5-15-10(12-7)6-3-1-2-4-8(6)13/h1-5,13H,(H2,11,14)
• InChI Key: AETDFAXPCFASDB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈N₂O₂S
• Molecular Weight: 220.25 g/mol
• Exact Mass: 220.03064868 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Pulicatins F
• CHEMBL1651091
• CHEBI:70580
• SCHEMBL12469099
• BDBM50335599
• FT-0770907
• Q27138912

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	-	0.5349	53.49%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8172	81.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9636	96.36%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7377	73.77%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.9146	91.46%
CYP3A4 substrate	-	0.6466	64.66%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	-	0.8626	86.26%
CYP2C9 inhibition	-	0.7365	73.65%
CYP2C19 inhibition	-	0.5500	55.00%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	+	0.7890	78.90%
CYP2C8 inhibition	-	0.6610	66.10%
CYP inhibitory promiscuity	-	0.5997	59.97%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6846	68.46%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.5376	53.76%
Skin irritation	-	0.8145	81.45%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7082	70.82%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.8530	85.30%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4708	47.08%
Acute Oral Toxicity (c)	III	0.5692	56.92%
Estrogen receptor binding	+	0.8382	83.82%
Androgen receptor binding	+	0.5240	52.40%
Thyroid receptor binding	+	0.6054	60.54%
Glucocorticoid receptor binding	+	0.8525	85.25%
Aromatase binding	+	0.8093	80.93%
PPAR gamma	+	0.7178	71.78%
Honey bee toxicity	-	0.9611	96.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.5766	57.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.87%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.52%	93.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.06%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.48%	93.65%
CHEMBL2581	P07339	Cathepsin D	85.37%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.00%	95.50%
CHEMBL2535	P11166	Glucose transporter	81.88%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.53%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.33%	96.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.05%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136054961
• LOTUS: LTS0045136
• wikiData: Q27138912