Nocazine G

Details

• Internal ID: 8e0b5380-0bdd-40b9-84ca-e6c20d2f7fb9
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines > Methoxypyrazines
• IUPAC Name: (3Z,6Z)-3-[(4-hydroxyphenyl)methylidene]-5-methoxy-6-[(4-methoxyphenyl)methylidene]-1-methylpyrazin-2-one
• InChI: InChI=1S/C21H20N2O4/c1-23-19(13-15-6-10-17(26-2)11-7-15)20(27-3)22-18(21(23)25)12-14-4-8-16(24)9-5-14/h4-13,24H,1-3H3/b18-12-,19-13-
• InChI Key: HRMZDSPJGINLAD-BKHHGCLFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀N₂O₄
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.14230712 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 6
• 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	+	0.9275	92.75%
Caco-2	+	0.7812	78.12%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7584	75.84%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8993	89.93%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9253	92.53%
P-glycoprotein inhibitior	+	0.7340	73.40%
P-glycoprotein substrate	-	0.8998	89.98%
CYP3A4 substrate	+	0.5705	57.05%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	+	0.8123	81.23%
CYP2C9 inhibition	-	0.8090	80.90%
CYP2C19 inhibition	-	0.7404	74.04%
CYP2D6 inhibition	-	0.8823	88.23%
CYP1A2 inhibition	+	0.5869	58.69%
CYP2C8 inhibition	-	0.7274	72.74%
CYP inhibitory promiscuity	+	0.7430	74.30%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8820	88.20%
Carcinogenicity (trinary)	Non-required	0.5581	55.81%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8171	81.71%
Skin irritation	-	0.8173	81.73%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7273	72.73%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6945	69.45%
skin sensitisation	-	0.9168	91.68%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6578	65.78%
Acute Oral Toxicity (c)	III	0.6107	61.07%
Estrogen receptor binding	+	0.8968	89.68%
Androgen receptor binding	+	0.8526	85.26%
Thyroid receptor binding	+	0.8327	83.27%
Glucocorticoid receptor binding	+	0.9399	93.99%
Aromatase binding	+	0.8058	80.58%
PPAR gamma	+	0.8313	83.13%
Honey bee toxicity	-	0.9245	92.45%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5463	54.63%
Fish aquatic toxicity	+	0.6884	68.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.80%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.32%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.14%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.11%	93.10%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.33%	99.23%
CHEMBL4208	P20618	Proteasome component C5	87.08%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.70%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.57%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.88%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.16%	93.65%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.69%	96.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.36%	96.12%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.08%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.02%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132571700
• LOTUS: LTS0136458
• wikiData: Q105032732