2-Amino-1-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethanol

Details

• Internal ID: 229d6607-a38f-4716-92ab-575d015a0194
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 2-amino-1-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethanol
• InChI: InChI=1S/C13H20Br2N2O2/c1-17(2)4-3-5-19-13-10(14)6-9(7-11(13)15)12(18)8-16/h6-7,12,18H,3-5,8,16H2,1-2H3
• InChI Key: ZGSSHJZNVVQNAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀Br₂N₂O₂
• Molecular Weight: 396.12 g/mol
• Exact Mass: 395.98710 g/mol
• Topological Polar Surface Area (TPSA): 58.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9760	97.60%
Caco-2	-	0.5613	56.13%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5338	53.38%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8127	81.27%
P-glycoprotein inhibitior	-	0.9389	93.89%
P-glycoprotein substrate	-	0.7907	79.07%
CYP3A4 substrate	+	0.5837	58.37%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.6685	66.85%
CYP3A4 inhibition	-	0.9215	92.15%
CYP2C9 inhibition	-	0.8629	86.29%
CYP2C19 inhibition	-	0.6917	69.17%
CYP2D6 inhibition	+	0.5899	58.99%
CYP1A2 inhibition	+	0.6583	65.83%
CYP2C8 inhibition	-	0.8686	86.86%
CYP inhibitory promiscuity	-	0.8567	85.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7382	73.82%
Carcinogenicity (trinary)	Non-required	0.6591	65.91%
Eye corrosion	-	0.9602	96.02%
Eye irritation	-	0.9313	93.13%
Skin irritation	-	0.7069	70.69%
Skin corrosion	-	0.8115	81.15%
Ames mutagenesis	-	0.6682	66.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.4016	40.16%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7141	71.41%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.9627	96.27%
Acute Oral Toxicity (c)	III	0.6732	67.32%
Estrogen receptor binding	+	0.5676	56.76%
Androgen receptor binding	-	0.6333	63.33%
Thyroid receptor binding	+	0.7154	71.54%
Glucocorticoid receptor binding	-	0.4640	46.40%
Aromatase binding	-	0.5230	52.30%
PPAR gamma	+	0.8150	81.50%
Honey bee toxicity	-	0.9150	91.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	-	0.6303	63.03%

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	98.38%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	95.82%	87.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.15%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.89%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.91%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.47%	93.81%
CHEMBL4581	P52732	Kinesin-like protein 1	84.00%	93.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.96%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.78%	96.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.89%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.86%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.13%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.42%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21777771
• LOTUS: LTS0127461
• wikiData: Q105375421