butyl (2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate

Details

• Internal ID: d532dc21-f664-49f3-8b66-4defa9ba2e04
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives
• IUPAC Name: butyl (2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate
• InChI: InChI=1S/C14H19NO6/c1-2-3-7-21-14(20)10(8-16)15-13(19)9-5-4-6-11(17)12(9)18/h4-6,10,16-18H,2-3,7-8H2,1H3,(H,15,19)/t10-/m0/s1
• InChI Key: CFRJTGLORYFCRY-JTQLQIEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉NO₆
• Molecular Weight: 297.30 g/mol
• Exact Mass: 297.12123733 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8512	85.12%
Caco-2	-	0.6498	64.98%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8120	81.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8357	83.57%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.5396	53.96%
CYP3A4 substrate	+	0.5289	52.89%
CYP2C9 substrate	-	0.8099	80.99%
CYP2D6 substrate	-	0.8619	86.19%
CYP3A4 inhibition	-	0.8497	84.97%
CYP2C9 inhibition	-	0.8696	86.96%
CYP2C19 inhibition	-	0.7301	73.01%
CYP2D6 inhibition	-	0.8361	83.61%
CYP1A2 inhibition	-	0.6508	65.08%
CYP2C8 inhibition	-	0.7135	71.35%
CYP inhibitory promiscuity	-	0.9074	90.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7530	75.30%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.8454	84.54%
Skin irritation	-	0.8012	80.12%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7839	78.39%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6287	62.87%
skin sensitisation	-	0.8461	84.61%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7530	75.30%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5148	51.48%
Acute Oral Toxicity (c)	III	0.7744	77.44%
Estrogen receptor binding	+	0.6880	68.80%
Androgen receptor binding	+	0.6890	68.90%
Thyroid receptor binding	+	0.6109	61.09%
Glucocorticoid receptor binding	+	0.6491	64.91%
Aromatase binding	-	0.6003	60.03%
PPAR gamma	+	0.6954	69.54%
Honey bee toxicity	-	0.9813	98.13%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6752	67.52%
Fish aquatic toxicity	+	0.7473	74.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.51%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.20%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.76%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.43%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.27%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.35%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.62%	91.24%
CHEMBL3401	O75469	Pregnane X receptor	85.62%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.12%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.90%	92.88%
CHEMBL3891	P07384	Calpain 1	80.35%	93.04%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	80.04%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57408306
• LOTUS: LTS0226847
• wikiData: Q104956900