Methyl 2-[(2-hydroxybenzoyl)amino]benzoate

Details

• Internal ID: 00a6ad44-b14c-4835-ae3d-0ffa47dde327
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
• IUPAC Name: methyl 2-[(2-hydroxybenzoyl)amino]benzoate
• InChI: InChI=1S/C15H13NO4/c1-20-15(19)10-6-2-4-8-12(10)16-14(18)11-7-3-5-9-13(11)17/h2-9,17H,1H3,(H,16,18)
• InChI Key: OLVLMAWQTMXAOD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃NO₄
• Molecular Weight: 271.27 g/mol
• Exact Mass: 271.08445790 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• AKOS009123971

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8022	80.22%
Caco-2	+	0.6802	68.02%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7831	78.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9316	93.16%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7191	71.91%
P-glycoprotein inhibitior	-	0.8577	85.77%
P-glycoprotein substrate	-	0.9255	92.55%
CYP3A4 substrate	-	0.5737	57.37%
CYP2C9 substrate	-	0.6298	62.98%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9160	91.60%
CYP2C9 inhibition	-	0.8644	86.44%
CYP2C19 inhibition	-	0.9273	92.73%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8022	80.22%
CYP2C8 inhibition	+	0.5156	51.56%
CYP inhibitory promiscuity	-	0.8140	81.40%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7025	70.25%
Carcinogenicity (trinary)	Non-required	0.6350	63.50%
Eye corrosion	-	0.9950	99.50%
Eye irritation	+	0.8337	83.37%
Skin irritation	-	0.8750	87.50%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7947	79.47%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9587	95.87%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.8483	84.83%
Acute Oral Toxicity (c)	III	0.7557	75.57%
Estrogen receptor binding	+	0.8646	86.46%
Androgen receptor binding	+	0.5582	55.82%
Thyroid receptor binding	+	0.6150	61.50%
Glucocorticoid receptor binding	+	0.6146	61.46%
Aromatase binding	+	0.7131	71.31%
PPAR gamma	+	0.6588	65.88%
Honey bee toxicity	-	0.9420	94.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9511	95.11%

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	91.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.29%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.49%	97.36%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	89.13%	90.75%
CHEMBL2535	P11166	Glucose transporter	88.77%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	87.26%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.03%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.83%	87.67%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	86.45%	80.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.17%	91.49%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.16%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.56%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.39%	81.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.11%	92.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.48%	95.50%

Plants that contains it

• Delphinium staphisagria

Cross-Links

• PubChem: 11961705
• LOTUS: LTS0271351
• wikiData: Q105194156