(2S)-1-[methyl-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amino]propan-2-ol

Details

• Internal ID: 36be85e0-b24a-46d0-9477-7ffa7844dba8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: (2S)-1-[methyl-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amino]propan-2-ol
• InChI: InChI=1S/C13H18Br3NO2/c1-8(18)7-17(2)5-4-9-10(14)6-11(15)13(19-3)12(9)16/h6,8,18H,4-5,7H2,1-3H3/t8-/m0/s1
• InChI Key: FLXJEWXCEATYOS-QMMMGPOBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈Br₃NO₂
• Molecular Weight: 460.00 g/mol
• Exact Mass: 458.88672 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 3
• 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	+	0.9688	96.88%
Caco-2	+	0.7844	78.44%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6538	65.38%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.8641	86.41%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6113	61.13%
P-glycoprotein inhibitior	-	0.9222	92.22%
P-glycoprotein substrate	-	0.7256	72.56%
CYP3A4 substrate	+	0.5385	53.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6987	69.87%
CYP3A4 inhibition	-	0.9541	95.41%
CYP2C9 inhibition	-	0.7407	74.07%
CYP2C19 inhibition	-	0.5376	53.76%
CYP2D6 inhibition	+	0.8218	82.18%
CYP1A2 inhibition	+	0.6207	62.07%
CYP2C8 inhibition	-	0.8803	88.03%
CYP inhibitory promiscuity	-	0.6777	67.77%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7382	73.82%
Carcinogenicity (trinary)	Non-required	0.6099	60.99%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9535	95.35%
Skin irritation	-	0.6544	65.44%
Skin corrosion	-	0.8114	81.14%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6765	67.65%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6090	60.90%
skin sensitisation	-	0.7234	72.34%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9783	97.83%
Acute Oral Toxicity (c)	III	0.4823	48.23%
Estrogen receptor binding	+	0.6053	60.53%
Androgen receptor binding	-	0.6380	63.80%
Thyroid receptor binding	+	0.5302	53.02%
Glucocorticoid receptor binding	+	0.5563	55.63%
Aromatase binding	+	0.5670	56.70%
PPAR gamma	+	0.6560	65.60%
Honey bee toxicity	-	0.8814	88.14%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7032	70.32%

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	98.62%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	95.36%	87.45%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL2535	P11166	Glucose transporter	88.16%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	85.78%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	85.32%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.98%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.81%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.34%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.61%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162899914
• LOTUS: LTS0021211
• wikiData: Q104997588