CID 139584309

Details

• Internal ID: c11625a6-bf48-4688-a116-ddc06214b324
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > Thiazolecarboxylic acids and derivatives
• IUPAC Name: 2-(7-methylocta-3,5-dien-2-yl)-1,3-thiazole-4-carboxylic acid
• InChI: InChI=1S/C13H17NO2S/c1-9(2)6-4-5-7-10(3)12-14-11(8-17-12)13(15)16/h4-10H,1-3H3,(H,15,16)
• InChI Key: MZDDJMJPPQGIRI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₂S
• Molecular Weight: 251.35 g/mol
• Exact Mass: 251.09799996 g/mol
• Topological Polar Surface Area (TPSA): 78.40 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	-	0.5814	58.14%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5970	59.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8064	80.64%
P-glycoprotein inhibitior	-	0.9327	93.27%
P-glycoprotein substrate	-	0.9406	94.06%
CYP3A4 substrate	-	0.6808	68.08%
CYP2C9 substrate	-	0.5982	59.82%
CYP2D6 substrate	-	0.8990	89.90%
CYP3A4 inhibition	-	0.9742	97.42%
CYP2C9 inhibition	-	0.6630	66.30%
CYP2C19 inhibition	-	0.6405	64.05%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.7109	71.09%
CYP2C8 inhibition	-	0.9307	93.07%
CYP inhibitory promiscuity	-	0.7927	79.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5775	57.75%
Eye corrosion	-	0.9360	93.60%
Eye irritation	-	0.6653	66.53%
Skin irritation	-	0.5958	59.58%
Skin corrosion	-	0.8601	86.01%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6074	60.74%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8278	82.78%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6764	67.64%
Acute Oral Toxicity (c)	III	0.5810	58.10%
Estrogen receptor binding	-	0.5218	52.18%
Androgen receptor binding	-	0.6617	66.17%
Thyroid receptor binding	-	0.6320	63.20%
Glucocorticoid receptor binding	-	0.6099	60.99%
Aromatase binding	+	0.5389	53.89%
PPAR gamma	-	0.7191	71.91%
Honey bee toxicity	-	0.9444	94.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.6972	69.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1811	P34995	Prostanoid EP1 receptor	92.87%	95.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL1881	P43116	Prostanoid EP2 receptor	87.91%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.82%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	83.74%	89.63%
CHEMBL2581	P07339	Cathepsin D	81.95%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.92%	87.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.82%	93.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.71%	85.30%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.71%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.23%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.85%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.58%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584309
• LOTUS: LTS0052386
• wikiData: Q77310188