(R)-3,4-Dimethoxy-alpha-((methylamino)methyl)benzenemethanol

Details

• Internal ID: 0efc48fa-4763-495d-b302-751c1afa449c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: (1R)-1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanol
• SMILES (Canonical): CNCC(C1=CC(=C(C=C1)OC)OC)O
• SMILES (Isomeric): CNC[C@@H](C1=CC(=C(C=C1)OC)OC)O
• InChI: InChI=1S/C11H17NO3/c1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3/h4-6,9,12-13H,7H2,1-3H3/t9-/m0/s1
• InChI Key: QSUCQAULQIAOEP-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO₃
• Molecular Weight: 211.26 g/mol
• Exact Mass: 211.12084340 g/mol
• Topological Polar Surface Area (TPSA): 50.70 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 41787-64-8
• (R)-3,4-Dimethoxy-alpha-((methylamino)methyl)benzenemethanol
• (1R)-1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanol
• Benzenemethanol, 3,4-dimethoxy-alpha-((methylamino)methyl)-, (R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9758	97.58%
Caco-2	+	0.5329	53.29%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7834	78.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9236	92.36%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9128	91.28%
P-glycoprotein inhibitior	-	0.9234	92.34%
P-glycoprotein substrate	-	0.6893	68.93%
CYP3A4 substrate	-	0.6916	69.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6709	67.09%
CYP3A4 inhibition	-	0.8935	89.35%
CYP2C9 inhibition	-	0.9603	96.03%
CYP2C19 inhibition	-	0.9221	92.21%
CYP2D6 inhibition	-	0.9055	90.55%
CYP1A2 inhibition	-	0.8878	88.78%
CYP2C8 inhibition	-	0.8651	86.51%
CYP inhibitory promiscuity	-	0.9547	95.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8108	81.08%
Carcinogenicity (trinary)	Non-required	0.6823	68.23%
Eye corrosion	-	0.9400	94.00%
Eye irritation	-	0.9161	91.61%
Skin irritation	-	0.7181	71.81%
Skin corrosion	-	0.7983	79.83%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4774	47.74%
Micronuclear	-	0.7268	72.68%
Hepatotoxicity	-	0.6823	68.23%
skin sensitisation	-	0.6864	68.64%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8261	82.61%
Acute Oral Toxicity (c)	II	0.4408	44.08%
Estrogen receptor binding	-	0.7072	70.72%
Androgen receptor binding	-	0.8651	86.51%
Thyroid receptor binding	-	0.5101	51.01%
Glucocorticoid receptor binding	-	0.7286	72.86%
Aromatase binding	-	0.7066	70.66%
PPAR gamma	-	0.8849	88.49%
Honey bee toxicity	-	0.8759	87.59%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.8196	81.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.19%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	93.79%	90.20%
CHEMBL2535	P11166	Glucose transporter	88.91%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.89%	96.00%
CHEMBL2581	P07339	Cathepsin D	88.81%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.53%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.98%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.72%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.94%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.71%	94.45%

Plants that contains it

• Solanum virginianum

Cross-Links

• PubChem: 12888928
• NPASS: NPC251114