4-[[(2S,3R)-2-[(Z,3R)-3-hydroxybut-1-enyl]-5-oxooxolan-3-yl]amino]benzoic acid

Details

• Internal ID: 9878a898-3005-4b8b-9b7f-786e76ebfe96
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids
• IUPAC Name: 4-[[(2S,3R)-2-[(Z,3R)-3-hydroxybut-1-enyl]-5-oxooxolan-3-yl]amino]benzoic acid
• InChI: InChI=1S/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/b7-2-/t9-,12-,13+/m1/s1
• InChI Key: IZSWILLJDXDGDJ-QRJVTWQQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇NO₅
• Molecular Weight: 291.30 g/mol
• Exact Mass: 291.11067264 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9599	95.99%
Caco-2	-	0.5927	59.27%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6373	63.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9158	91.58%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9038	90.38%
P-glycoprotein inhibitior	-	0.9073	90.73%
P-glycoprotein substrate	-	0.8242	82.42%
CYP3A4 substrate	-	0.5541	55.41%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8124	81.24%
CYP3A4 inhibition	-	0.9820	98.20%
CYP2C9 inhibition	-	0.8564	85.64%
CYP2C19 inhibition	-	0.7933	79.33%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.9163	91.63%
CYP2C8 inhibition	-	0.8417	84.17%
CYP inhibitory promiscuity	-	0.9443	94.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8518	85.18%
Carcinogenicity (trinary)	Non-required	0.5950	59.50%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9766	97.66%
Skin irritation	-	0.7614	76.14%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8496	84.96%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5458	54.58%
skin sensitisation	-	0.8641	86.41%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6480	64.80%
Estrogen receptor binding	-	0.7079	70.79%
Androgen receptor binding	-	0.5975	59.75%
Thyroid receptor binding	-	0.6074	60.74%
Glucocorticoid receptor binding	-	0.5138	51.38%
Aromatase binding	-	0.5399	53.99%
PPAR gamma	-	0.5394	53.94%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7208	72.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.42%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.94%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.92%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.93%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	88.62%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.50%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	85.71%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.91%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.86%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.45%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.18%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.87%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.78%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162924626
• LOTUS: LTS0275799
• wikiData: Q105123449