3-[4-[2-(dimethylamino)ethyl]-2,6-diiodophenoxy]-N,N-dimethylpropan-1-amine

Details

• Internal ID: dbfefbec-9e17-4009-babe-af06b0d7ab6a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: 3-[4-[2-(dimethylamino)ethyl]-2,6-diiodophenoxy]-N,N-dimethylpropan-1-amine
• SMILES (Canonical): CN(C)CCCOC1=C(C=C(C=C1I)CCN(C)C)I
• SMILES (Isomeric): CN(C)CCCOC1=C(C=C(C=C1I)CCN(C)C)I
• InChI: InChI=1S/C15H24I2N2O/c1-18(2)7-5-9-20-15-13(16)10-12(11-14(15)17)6-8-19(3)4/h10-11H,5-9H2,1-4H3
• InChI Key: MLOCHWQHCZWDTO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄I₂N₂O
• Molecular Weight: 502.17 g/mol
• Exact Mass: 501.99781 g/mol
• Topological Polar Surface Area (TPSA): 15.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9733	97.33%
Caco-2	+	0.8421	84.21%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8841	88.41%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8403	84.03%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.5933	59.33%
P-glycoprotein inhibitior	-	0.7398	73.98%
P-glycoprotein substrate	-	0.8058	80.58%
CYP3A4 substrate	+	0.6040	60.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.7499	74.99%
CYP3A4 inhibition	-	0.9817	98.17%
CYP2C9 inhibition	-	0.9037	90.37%
CYP2C19 inhibition	-	0.7013	70.13%
CYP2D6 inhibition	+	0.7692	76.92%
CYP1A2 inhibition	+	0.8195	81.95%
CYP2C8 inhibition	-	0.6904	69.04%
CYP inhibitory promiscuity	-	0.7410	74.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7138	71.38%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9575	95.75%
Eye irritation	-	0.9757	97.57%
Skin irritation	-	0.7030	70.30%
Skin corrosion	-	0.7691	76.91%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6749	67.49%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6242	62.42%
skin sensitisation	-	0.6962	69.62%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.8729	87.29%
Acute Oral Toxicity (c)	III	0.6917	69.17%
Estrogen receptor binding	+	0.5979	59.79%
Androgen receptor binding	+	0.5306	53.06%
Thyroid receptor binding	+	0.5817	58.17%
Glucocorticoid receptor binding	-	0.6436	64.36%
Aromatase binding	+	0.5748	57.48%
PPAR gamma	+	0.5744	57.44%
Honey bee toxicity	-	0.8960	89.60%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7615	76.15%

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	95.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.29%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.35%	94.73%
CHEMBL2487	P05067	Beta amyloid A4 protein	88.21%	96.74%
CHEMBL2885	P07451	Carbonic anhydrase III	87.94%	87.45%
CHEMBL228	P31645	Serotonin transporter	87.42%	95.51%
CHEMBL4040	P28482	MAP kinase ERK2	87.14%	83.82%
CHEMBL240	Q12809	HERG	84.65%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.25%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.12%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.12%	83.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10649108
• LOTUS: LTS0163787
• wikiData: Q105166849