Methoxycarboxylic acid 42

Details

• Internal ID: 86444e39-3eb3-4be0-be4e-34d7e2f9ec23
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E)-3-methoxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
• InChI: InChI=1S/C11H15NO3S/c1-7(10(15-3)5-11(13)14)4-9-6-16-8(2)12-9/h4,6,10H,5H2,1-3H3,(H,13,14)/b7-4+
• InChI Key: MTNLUIZVDKCAMF-QPJJXVBHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅NO₃S
• Molecular Weight: 241.31 g/mol
• Exact Mass: 241.07726451 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• SCHEMBL16432950
• InChI=1/C11H15NO3S/c1-7(10(15-3)5-11(13)14)4-9-6-16-8(2)12-9/h4,6,10H,5H2,1-3H3,(H,13,14)/b7-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.5124	51.24%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4251	42.51%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7785	77.85%
P-glycoprotein inhibitior	-	0.9686	96.86%
P-glycoprotein substrate	-	0.8988	89.88%
CYP3A4 substrate	-	0.5381	53.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9097	90.97%
CYP3A4 inhibition	-	0.9322	93.22%
CYP2C9 inhibition	-	0.6446	64.46%
CYP2C19 inhibition	-	0.5727	57.27%
CYP2D6 inhibition	-	0.8803	88.03%
CYP1A2 inhibition	-	0.5380	53.80%
CYP2C8 inhibition	-	0.8021	80.21%
CYP inhibitory promiscuity	-	0.5643	56.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5571	55.71%
Eye corrosion	-	0.9670	96.70%
Eye irritation	-	0.5666	56.66%
Skin irritation	-	0.7330	73.30%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4688	46.88%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.7806	78.06%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6252	62.52%
Acute Oral Toxicity (c)	III	0.5234	52.34%
Estrogen receptor binding	-	0.8443	84.43%
Androgen receptor binding	-	0.7517	75.17%
Thyroid receptor binding	-	0.8582	85.82%
Glucocorticoid receptor binding	-	0.7076	70.76%
Aromatase binding	-	0.6980	69.80%
PPAR gamma	-	0.6567	65.67%
Honey bee toxicity	-	0.9178	91.78%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7455	74.55%
Fish aquatic toxicity	-	0.4891	48.91%

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	95.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.71%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.14%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.03%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	84.92%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.62%	81.11%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	83.30%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.19%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.29%	97.53%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.10%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11746779
• LOTUS: LTS0244086
• wikiData: Q77278785