convolutamine H

Details

• Internal ID: 863627be-8184-457e-a1a4-48bc54554bcf
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: N-methyl-2-(2,3,4-tribromo-5,6-dimethoxyphenyl)ethanamine
• SMILES (Canonical): CNCCC1=C(C(=C(C(=C1Br)Br)Br)OC)OC
• SMILES (Isomeric): CNCCC1=C(C(=C(C(=C1Br)Br)Br)OC)OC
• InChI: InChI=1S/C11H14Br3NO2/c1-15-5-4-6-7(12)8(13)9(14)11(17-3)10(6)16-2/h15H,4-5H2,1-3H3
• InChI Key: TXBNYKFQXDKTHG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄Br₃NO₂
• Molecular Weight: 431.95 g/mol
• Exact Mass: 430.85542 g/mol
• Topological Polar Surface Area (TPSA): 30.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• N-methyl-2-(2,3,4-tribromo-5,6-dimethoxyphenyl)ethanamine
• RefChem:918993
• 443355-92-8
• CHEMBL446593
• InChI=1/C11H14Br3NO2/c1-15-5-4-6-7(12)8(13)9(14)11(17-3)10(6)16-2/h15H,4-5H2,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8081	80.81%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.5315	53.15%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8557	85.57%
P-glycoprotein inhibitior	-	0.9014	90.14%
P-glycoprotein substrate	-	0.7952	79.52%
CYP3A4 substrate	-	0.5632	56.32%
CYP2C9 substrate	-	0.5340	53.40%
CYP2D6 substrate	+	0.6919	69.19%
CYP3A4 inhibition	-	0.8134	81.34%
CYP2C9 inhibition	-	0.9167	91.67%
CYP2C19 inhibition	-	0.6820	68.20%
CYP2D6 inhibition	+	0.6672	66.72%
CYP1A2 inhibition	+	0.7910	79.10%
CYP2C8 inhibition	-	0.7718	77.18%
CYP inhibitory promiscuity	-	0.8117	81.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6182	61.82%
Carcinogenicity (trinary)	Non-required	0.6409	64.09%
Eye corrosion	-	0.9192	91.92%
Eye irritation	+	0.6183	61.83%
Skin irritation	-	0.5234	52.34%
Skin corrosion	-	0.7867	78.67%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4313	43.13%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5276	52.76%
skin sensitisation	-	0.6958	69.58%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6723	67.23%
Acute Oral Toxicity (c)	II	0.5574	55.74%
Estrogen receptor binding	+	0.6617	66.17%
Androgen receptor binding	-	0.5124	51.24%
Thyroid receptor binding	+	0.6038	60.38%
Glucocorticoid receptor binding	+	0.5839	58.39%
Aromatase binding	-	0.7868	78.68%
PPAR gamma	+	0.5556	55.56%
Honey bee toxicity	-	0.8927	89.27%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.6457	64.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.17%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.41%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.25%	86.92%
CHEMBL2581	P07339	Cathepsin D	82.86%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.21%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11812063
• LOTUS: LTS0043367
• wikiData: Q105266360