[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate

Details

• Internal ID: 7dd5a78d-0d79-4ca7-8624-fe659831a658
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate
• SMILES (Canonical): CC(=O)OCC(CO)NC(=O)C1=CC=CC=C1O
• SMILES (Isomeric): CC(=O)OC[C@H](CO)NC(=O)C1=CC=CC=C1O
• InChI: InChI=1S/C12H15NO5/c1-8(15)18-7-9(6-14)13-12(17)10-4-2-3-5-11(10)16/h2-5,9,14,16H,6-7H2,1H3,(H,13,17)/t9-/m0/s1
• InChI Key: NGQHCSMZAYNZLC-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅NO₅
• Molecular Weight: 253.25 g/mol
• Exact Mass: 253.09502258 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.05
• 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	+	0.9301	93.01%
Caco-2	+	0.6303	63.03%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7363	73.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9552	95.52%
P-glycoprotein inhibitior	-	0.9792	97.92%
P-glycoprotein substrate	-	0.7700	77.00%
CYP3A4 substrate	-	0.5362	53.62%
CYP2C9 substrate	-	0.6008	60.08%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.8255	82.55%
CYP2C19 inhibition	-	0.8269	82.69%
CYP2D6 inhibition	-	0.9016	90.16%
CYP1A2 inhibition	-	0.7466	74.66%
CYP2C8 inhibition	-	0.9395	93.95%
CYP inhibitory promiscuity	-	0.9526	95.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7821	78.21%
Carcinogenicity (trinary)	Non-required	0.7710	77.10%
Eye corrosion	-	0.9947	99.47%
Eye irritation	-	0.6235	62.35%
Skin irritation	-	0.8149	81.49%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7126	71.26%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6931	69.31%
skin sensitisation	-	0.8595	85.95%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6223	62.23%
Acute Oral Toxicity (c)	III	0.8035	80.35%
Estrogen receptor binding	-	0.6450	64.50%
Androgen receptor binding	-	0.7350	73.50%
Thyroid receptor binding	-	0.5469	54.69%
Glucocorticoid receptor binding	-	0.7080	70.80%
Aromatase binding	-	0.7006	70.06%
PPAR gamma	-	0.6484	64.84%
Honey bee toxicity	-	0.9266	92.66%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.6644	66.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.01%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.68%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.62%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.32%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.82%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.37%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.26%	90.17%
CHEMBL2535	P11166	Glucose transporter	82.17%	98.75%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	81.88%	80.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.79%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.66%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163014610
• LOTUS: LTS0226003
• wikiData: Q105179096