(Z)-2,2,6-trimethyl-N-[(E)-(2,2,6-trimethyl-3H-chromen-4-ylidene)amino]-3H-chromen-4-imine

Details

• Internal ID: 832583b1-87f5-4d7f-a3c2-21e79691d0b5
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: (Z)-2,2,6-trimethyl-N-[(E)-(2,2,6-trimethyl-3H-chromen-4-ylidene)amino]-3H-chromen-4-imine
• InChI: InChI=1S/C24H28N2O2/c1-15-7-9-21-17(11-15)19(13-23(3,4)27-21)25-26-20-14-24(5,6)28-22-10-8-16(2)12-18(20)22/h7-12H,13-14H2,1-6H3/b25-19-,26-20+
• InChI Key: AFTOQEMNUXGPLZ-GAHATOAQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈N₂O₂
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.215078140 g/mol
• Topological Polar Surface Area (TPSA): 43.20 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.62
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL463446
• (Z)-2,2,6-trimethyl-N-[(E)-(2,2,6-trimethyl-3H-chromen-4-ylidene)amino]-3H-chromen-4-imine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.6892	68.92%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7982	79.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9386	93.86%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8842	88.42%
P-glycoprotein inhibitior	+	0.7466	74.66%
P-glycoprotein substrate	-	0.9511	95.11%
CYP3A4 substrate	-	0.5668	56.68%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	+	0.3952	39.52%
CYP3A4 inhibition	-	0.5181	51.81%
CYP2C9 inhibition	-	0.6625	66.25%
CYP2C19 inhibition	-	0.5520	55.20%
CYP2D6 inhibition	-	0.8349	83.49%
CYP1A2 inhibition	+	0.5900	59.00%
CYP2C8 inhibition	-	0.8992	89.92%
CYP inhibitory promiscuity	-	0.6224	62.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.4863	48.63%
Eye corrosion	-	0.9759	97.59%
Eye irritation	+	0.5324	53.24%
Skin irritation	-	0.7396	73.96%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7757	77.57%
Micronuclear	+	0.5442	54.42%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7409	74.09%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6729	67.29%
Acute Oral Toxicity (c)	III	0.6398	63.98%
Estrogen receptor binding	+	0.8511	85.11%
Androgen receptor binding	+	0.6379	63.79%
Thyroid receptor binding	+	0.8082	80.82%
Glucocorticoid receptor binding	+	0.6428	64.28%
Aromatase binding	+	0.5876	58.76%
PPAR gamma	+	0.7083	70.83%
Honey bee toxicity	-	0.9510	95.10%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.7917	79.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	94.42%	89.76%
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.23%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.03%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.04%	93.40%
CHEMBL4208	P20618	Proteasome component C5	87.29%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.96%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.55%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.46%	85.30%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.77%	96.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.21%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5323568
• LOTUS: LTS0088279
• wikiData: Q105095035