1,2-Bis(4-methoxyphenyl)-N,N,N',N'-tetramethylethane-1,2-diamine

Details

• Internal ID: 8ca04ffa-1dd8-432d-b1ab-21f0a50a7ffe
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 1,2-bis(4-methoxyphenyl)-N,N,N',N'-tetramethylethane-1,2-diamine
• InChI: InChI=1S/C20H28N2O2/c1-21(2)19(15-7-11-17(23-5)12-8-15)20(22(3)4)16-9-13-18(24-6)14-10-16/h7-14,19-20H,1-6H3
• InChI Key: NNAZNRWIPXYANE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈N₂O₂
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.215078140 g/mol
• Topological Polar Surface Area (TPSA): 24.90 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• NNAZNRWIPXYANE-UHFFFAOYSA-N
• 1,2-bis(4-methoxy-phenyl)-N,N,N',N'-tetramethyl-ethane-1,2-diamine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.8595	85.95%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8395	83.95%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9481	94.81%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6774	67.74%
P-glycoprotein inhibitior	+	0.6597	65.97%
P-glycoprotein substrate	-	0.9259	92.59%
CYP3A4 substrate	-	0.6158	61.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.7359	73.59%
CYP3A4 inhibition	-	0.5978	59.78%
CYP2C9 inhibition	-	0.9080	90.80%
CYP2C19 inhibition	-	0.5845	58.45%
CYP2D6 inhibition	-	0.8402	84.02%
CYP1A2 inhibition	+	0.6216	62.16%
CYP2C8 inhibition	-	0.9936	99.36%
CYP inhibitory promiscuity	+	0.5507	55.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6651	66.51%
Carcinogenicity (trinary)	Non-required	0.3641	36.41%
Eye corrosion	-	0.9622	96.22%
Eye irritation	-	0.9287	92.87%
Skin irritation	-	0.8074	80.74%
Skin corrosion	-	0.8697	86.97%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8534	85.34%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5085	50.85%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6137	61.37%
Acute Oral Toxicity (c)	III	0.5037	50.37%
Estrogen receptor binding	+	0.8519	85.19%
Androgen receptor binding	+	0.8322	83.22%
Thyroid receptor binding	+	0.6914	69.14%
Glucocorticoid receptor binding	-	0.5237	52.37%
Aromatase binding	+	0.6508	65.08%
PPAR gamma	+	0.7527	75.27%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	+	0.7880	78.80%

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	94.62%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.79%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	88.70%	93.31%
CHEMBL2581	P07339	Cathepsin D	84.61%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.50%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.71%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.74%	91.11%

Plants that contains it

• Syzygium aromaticum

Cross-Links

• PubChem: 596430
• NPASS: NPC287580