Desglymidodrine

Details

• Internal ID: b0f1f362-4c40-44fb-ae8a-926319e83d11
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 2-amino-1-(2,5-dimethoxyphenyl)ethanol
• InChI: InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
• InChI Key: VFRCNXKYZVQYLX-UHFFFAOYSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO₃
• Molecular Weight: 197.23 g/mol
• Exact Mass: 197.10519334 g/mol
• Topological Polar Surface Area (TPSA): 64.70 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 3600-87-1
• 2-amino-1-(2,5-dimethoxyphenyl)ethanol
• Deglymidodrine
• ST-1059
• de-glymidodrine
• ST 1059
• 2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol
• 1-(2',5'-Dimethoxyphenyl)aminoethanol
• alpha-(Aminomethyl)-2,5-dimethoxybenzenemethanol
• CHEMBL1076
• S57K35I2FV
• 2-Amino-1-(2,5-dimethoxy-phenyl)-ethanol
• CHEBI:73248
• 1-(2',5'-dimethoxyphenyl)-2-aminoethanol
• rac-2-amino-1-(2,5-dimethoxyphenyl)ethanol
• (+-)-2-amino-1-(2,5-dimethoxyphenyl)ethanol
• 1-(2,5-DIMETHOXYPHENYL)-2-AMINOETHANOL
• (+/-)-2-amino-1-(2,5-dimethoxyphenyl)ethanol
• 2-Amino-1-(2,5-dimethoxyphenyl)ethanol, AldrichCPR
• UNII-S57K35I2FV
• ST 1059 (Desglymidodrine)
• 2-Amino-1-(2,5-dimethoxyphenyl)ethanol; Midodrine Related Compound A
• (Desglymidodrine)
• SCHEMBL476432
• DTXSID00957424
• VFRCNXKYZVQYLX-UHFFFAOYSA-N
• BDBM50118702
• MFCD03701227
• AKOS000123871
• AKOS016842856
• HY-114794
• 2-amino-1-(2',5'-dimethoxyphenyl) ethanol
• CS-0064340
• FT-0674660
• EN300-36742
• C21521
• F79558
• 1-(2,5 DIMETHOXYPHENYL)-2-AMINOETHANOL
• AB01002492-01
• (+/-)-2-Amino-1-(2, 5 dimethoxyphenyl) ethanol
• Benzyl alcohol, alpha-(aminomethyl)-2,5-dimethoxy-
• Q27140397
• Z330910894
• BENZYL ALCOHOL, .ALPHA.-(AMINOMETHYL)-2,5-DIMETHOXY-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.7301	73.01%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6697	66.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9611	96.11%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8964	89.64%
P-glycoprotein inhibitior	-	0.9733	97.33%
P-glycoprotein substrate	-	0.7445	74.45%
CYP3A4 substrate	-	0.6221	62.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6042	60.42%
CYP3A4 inhibition	-	0.8481	84.81%
CYP2C9 inhibition	-	0.9741	97.41%
CYP2C19 inhibition	-	0.8262	82.62%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.7058	70.58%
CYP2C8 inhibition	-	0.7698	76.98%
CYP inhibitory promiscuity	-	0.9120	91.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7518	75.18%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.8084	80.84%
Eye irritation	-	0.6989	69.89%
Skin irritation	-	0.7083	70.83%
Skin corrosion	-	0.7945	79.45%
Ames mutagenesis	-	0.7811	78.11%
Human Ether-a-go-go-Related Gene inhibition	-	0.4947	49.47%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.8928	89.28%
skin sensitisation	-	0.6644	66.44%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8421	84.21%
Acute Oral Toxicity (c)	III	0.5975	59.75%
Estrogen receptor binding	-	0.6527	65.27%
Androgen receptor binding	-	0.8204	82.04%
Thyroid receptor binding	-	0.6258	62.58%
Glucocorticoid receptor binding	-	0.7764	77.64%
Aromatase binding	-	0.8976	89.76%
PPAR gamma	-	0.6587	65.87%
Honey bee toxicity	-	0.9302	93.02%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.9039	90.39%

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	98.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.98%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.47%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	88.30%	93.31%
CHEMBL4581	P52732	Kinesin-like protein 1	87.67%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.22%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.15%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.44%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	84.38%	90.20%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.61%	90.24%
CHEMBL2581	P07339	Cathepsin D	83.18%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.98%	89.62%
CHEMBL2535	P11166	Glucose transporter	81.48%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.92%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 43260
• LOTUS: LTS0259266
• wikiData: Q27140397