4,5-Bis[(4-methoxyphenyl)methyl]-1,3-dimethylimidazol-2-imine

Details

• Internal ID: 23da0acd-383c-4365-9066-fb57c0e4e606
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 4,5-bis[(4-methoxyphenyl)methyl]-1,3-dimethylimidazol-2-imine
• SMILES (Canonical): CN1C(=C(N(C1=N)C)CC2=CC=C(C=C2)OC)CC3=CC=C(C=C3)OC
• SMILES (Isomeric): CN1C(=C(N(C1=N)C)CC2=CC=C(C=C2)OC)CC3=CC=C(C=C3)OC
• InChI: InChI=1S/C21H25N3O2/c1-23-19(13-15-5-9-17(25-3)10-6-15)20(24(2)21(23)22)14-16-7-11-18(26-4)12-8-16/h5-12,22H,13-14H2,1-4H3
• InChI Key: NSADLJFJBPOIDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₅N₃O₂
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.19467705 g/mol
• Topological Polar Surface Area (TPSA): 48.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 5
• 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	+	0.9777	97.77%
Caco-2	+	0.7023	70.23%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4154	41.54%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9737	97.37%
P-glycoprotein inhibitior	+	0.7262	72.62%
P-glycoprotein substrate	-	0.8503	85.03%
CYP3A4 substrate	-	0.5777	57.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7639	76.39%
CYP3A4 inhibition	+	0.9269	92.69%
CYP2C9 inhibition	-	0.5362	53.62%
CYP2C19 inhibition	+	0.6203	62.03%
CYP2D6 inhibition	+	0.6174	61.74%
CYP1A2 inhibition	+	0.6550	65.50%
CYP2C8 inhibition	-	0.8777	87.77%
CYP inhibitory promiscuity	+	0.8714	87.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8708	87.08%
Carcinogenicity (trinary)	Non-required	0.4316	43.16%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.7022	70.22%
Skin irritation	-	0.7744	77.44%
Skin corrosion	-	0.9211	92.11%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8955	89.55%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8715	87.15%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7448	74.48%
Acute Oral Toxicity (c)	III	0.6428	64.28%
Estrogen receptor binding	+	0.8550	85.50%
Androgen receptor binding	+	0.6851	68.51%
Thyroid receptor binding	+	0.7569	75.69%
Glucocorticoid receptor binding	+	0.7160	71.60%
Aromatase binding	+	0.6917	69.17%
PPAR gamma	+	0.7408	74.08%
Honey bee toxicity	-	0.8626	86.26%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9314	93.14%

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	97.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.35%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.33%	86.92%
CHEMBL4208	P20618	Proteasome component C5	86.35%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.58%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.83%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.74%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.16%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10473158
• LOTUS: LTS0172105
• wikiData: Q105184930