(2R)-2-(3,4-dimethoxyphenyl)-2-methoxy-N-methylethanamine

Details

• Internal ID: cda03d45-9047-4db0-a8db-3cc75518a1cd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: (2R)-2-(3,4-dimethoxyphenyl)-2-methoxy-N-methylethanamine
• SMILES (Canonical): CNCC(C1=CC(=C(C=C1)OC)OC)OC
• SMILES (Isomeric): CNC[C@@H](C1=CC(=C(C=C1)OC)OC)OC
• InChI: InChI=1S/C12H19NO3/c1-13-8-12(16-4)9-5-6-10(14-2)11(7-9)15-3/h5-7,12-13H,8H2,1-4H3/t12-/m0/s1
• InChI Key: DYEDYZOGYUEUAY-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₉NO₃
• Molecular Weight: 225.28 g/mol
• Exact Mass: 225.13649347 g/mol
• Topological Polar Surface Area (TPSA): 39.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8171	81.71%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7159	71.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8849	88.49%
P-glycoprotein inhibitior	-	0.9042	90.42%
P-glycoprotein substrate	-	0.6365	63.65%
CYP3A4 substrate	-	0.6627	66.27%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	+	0.6246	62.46%
CYP3A4 inhibition	-	0.8111	81.11%
CYP2C9 inhibition	-	0.9639	96.39%
CYP2C19 inhibition	-	0.8398	83.98%
CYP2D6 inhibition	-	0.7575	75.75%
CYP1A2 inhibition	+	0.6048	60.48%
CYP2C8 inhibition	-	0.8352	83.52%
CYP inhibitory promiscuity	-	0.8221	82.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7250	72.50%
Carcinogenicity (trinary)	Non-required	0.6161	61.61%
Eye corrosion	-	0.8980	89.80%
Eye irritation	-	0.9348	93.48%
Skin irritation	-	0.7184	71.84%
Skin corrosion	-	0.8345	83.45%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7463	74.63%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	+	0.5264	52.64%
skin sensitisation	-	0.7553	75.53%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6917	69.17%
Acute Oral Toxicity (c)	II	0.6014	60.14%
Estrogen receptor binding	-	0.8185	81.85%
Androgen receptor binding	-	0.8038	80.38%
Thyroid receptor binding	+	0.5165	51.65%
Glucocorticoid receptor binding	-	0.7611	76.11%
Aromatase binding	-	0.6537	65.37%
PPAR gamma	-	0.7951	79.51%
Honey bee toxicity	-	0.8479	84.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.6075	60.75%

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	96.54%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	92.84%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.45%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.85%	89.62%
CHEMBL2581	P07339	Cathepsin D	88.50%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.23%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.01%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.79%	90.00%
CHEMBL2535	P11166	Glucose transporter	83.64%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.36%	94.45%

Plants that contains it

• Solanum virginianum

Cross-Links

• PubChem: 15612894
• NPASS: NPC310819