1-[4-[4-(3-Methylbutylidene)pyridin-1-yl]phenyl]ethanamine

Details

• Internal ID: 15c76e45-2870-4421-8dd8-9e2a19060876
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 1-[4-[4-(3-methylbutylidene)pyridin-1-yl]phenyl]ethanamine
• SMILES (Canonical): CC(C)CC=C1C=CN(C=C1)C2=CC=C(C=C2)C(C)N
• SMILES (Isomeric): CC(C)CC=C1C=CN(C=C1)C2=CC=C(C=C2)C(C)N
• InChI: InChI=1S/C18H24N2/c1-14(2)4-5-16-10-12-20(13-11-16)18-8-6-17(7-9-18)15(3)19/h5-15H,4,19H2,1-3H3
• InChI Key: YTDVTIGYQGWZSL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄N₂
• Molecular Weight: 268.40 g/mol
• Exact Mass: 268.193948774 g/mol
• Topological Polar Surface Area (TPSA): 29.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9747	97.47%
Caco-2	+	0.9105	91.05%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Nucleus	0.5557	55.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8867	88.67%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5575	55.75%
P-glycoprotein inhibitior	-	0.6383	63.83%
P-glycoprotein substrate	-	0.6408	64.08%
CYP3A4 substrate	-	0.6369	63.69%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	+	0.3954	39.54%
CYP3A4 inhibition	+	0.6283	62.83%
CYP2C9 inhibition	+	0.5312	53.12%
CYP2C19 inhibition	+	0.5384	53.84%
CYP2D6 inhibition	+	0.6611	66.11%
CYP1A2 inhibition	+	0.5611	56.11%
CYP2C8 inhibition	-	0.8331	83.31%
CYP inhibitory promiscuity	+	0.9395	93.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Warning	0.3757	37.57%
Eye corrosion	-	0.9556	95.56%
Eye irritation	-	0.9718	97.18%
Skin irritation	-	0.6634	66.34%
Skin corrosion	-	0.7034	70.34%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8099	80.99%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7029	70.29%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.9014	90.14%
Acute Oral Toxicity (c)	III	0.6893	68.93%
Estrogen receptor binding	+	0.7371	73.71%
Androgen receptor binding	+	0.5811	58.11%
Thyroid receptor binding	+	0.6092	60.92%
Glucocorticoid receptor binding	-	0.7912	79.12%
Aromatase binding	+	0.8570	85.70%
PPAR gamma	-	0.7245	72.45%
Honey bee toxicity	-	0.9569	95.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9394	93.94%

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	93.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.58%	90.24%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.31%	83.10%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.14%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.30%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	81.51%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.19%	91.11%
CHEMBL4208	P20618	Proteasome component C5	80.72%	90.00%

Plants that contains it

• Parthenium argentatum

Cross-Links

• PubChem: 163192616
• LOTUS: LTS0090750
• wikiData: Q105361312