N-[(4,5-dimethoxy-6-phenyl-2-pyridinyl)methylidene]hydroxylamine

Details

• Internal ID: 5eaa0dbf-4a84-4cf7-bddb-270e00ec03fd
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: N-[(4,5-dimethoxy-6-phenyl-2-pyridinyl)methylidene]hydroxylamine
• InChI: InChI=1S/C14H14N2O3/c1-18-12-8-11(9-15-17)16-13(14(12)19-2)10-6-4-3-5-7-10/h3-9,17H,1-2H3
• InChI Key: GLXCYJDDSZJKQH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄N₂O₃
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.10044231 g/mol
• Topological Polar Surface Area (TPSA): 63.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 5
• 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	+	0.9550	95.50%
Caco-2	-	0.6461	64.61%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9022	90.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9421	94.21%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5897	58.97%
P-glycoprotein inhibitior	-	0.8811	88.11%
P-glycoprotein substrate	-	0.9406	94.06%
CYP3A4 substrate	-	0.5559	55.59%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8394	83.94%
CYP3A4 inhibition	-	0.7258	72.58%
CYP2C9 inhibition	-	0.7680	76.80%
CYP2C19 inhibition	+	0.6808	68.08%
CYP2D6 inhibition	-	0.8488	84.88%
CYP1A2 inhibition	-	0.6273	62.73%
CYP2C8 inhibition	+	0.7769	77.69%
CYP inhibitory promiscuity	+	0.7825	78.25%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4577	45.77%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.5937	59.37%
Skin irritation	-	0.8018	80.18%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4804	48.04%
Micronuclear	+	0.7274	72.74%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.8510	85.10%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5821	58.21%
Acute Oral Toxicity (c)	III	0.6821	68.21%
Estrogen receptor binding	+	0.8796	87.96%
Androgen receptor binding	+	0.5745	57.45%
Thyroid receptor binding	+	0.6519	65.19%
Glucocorticoid receptor binding	+	0.6882	68.82%
Aromatase binding	+	0.8877	88.77%
PPAR gamma	+	0.6062	60.62%
Honey bee toxicity	-	0.9191	91.91%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	-	0.5858	58.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.12%	86.33%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	93.80%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.00%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.77%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.26%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.53%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.54%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.02%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	85.73%	90.20%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.61%	94.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.38%	94.03%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.08%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163087215
• LOTUS: LTS0228438
• wikiData: Q105011405