4-(3-Methylbut-2-enyl)phenazine-1,6-diol

Details

• Internal ID: fecb8b0e-ae91-44de-ab5f-62dc733a5007
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 4-(3-methylbut-2-enyl)phenazine-1,6-diol
• InChI: InChI=1S/C17H16N2O2/c1-10(2)6-7-11-8-9-14(21)17-15(11)19-16-12(18-17)4-3-5-13(16)20/h3-6,8-9,20-21H,7H2,1-2H3
• InChI Key: DMFRYLWCEVZIEN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆N₂O₂
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.121177757 g/mol
• Topological Polar Surface Area (TPSA): 66.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.6863	68.63%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7101	71.01%
OATP2B1 inhibitior	-	0.5693	56.93%
OATP1B1 inhibitior	+	0.9476	94.76%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6015	60.15%
P-glycoprotein inhibitior	-	0.7886	78.86%
P-glycoprotein substrate	-	0.8500	85.00%
CYP3A4 substrate	-	0.5555	55.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7447	74.47%
CYP3A4 inhibition	+	0.5528	55.28%
CYP2C9 inhibition	-	0.5990	59.90%
CYP2C19 inhibition	-	0.5712	57.12%
CYP2D6 inhibition	-	0.7953	79.53%
CYP1A2 inhibition	+	0.6983	69.83%
CYP2C8 inhibition	-	0.5737	57.37%
CYP inhibitory promiscuity	+	0.6993	69.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9054	90.54%
Carcinogenicity (trinary)	Non-required	0.6521	65.21%
Eye corrosion	-	0.9928	99.28%
Eye irritation	+	0.6958	69.58%
Skin irritation	-	0.8183	81.83%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	+	0.6046	60.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7525	75.25%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6226	62.26%
Acute Oral Toxicity (c)	III	0.6830	68.30%
Estrogen receptor binding	+	0.8680	86.80%
Androgen receptor binding	+	0.7152	71.52%
Thyroid receptor binding	+	0.7339	73.39%
Glucocorticoid receptor binding	+	0.8832	88.32%
Aromatase binding	+	0.8324	83.24%
PPAR gamma	+	0.9161	91.61%
Honey bee toxicity	-	0.9516	95.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.6939	69.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.94%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.83%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	93.56%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.67%	86.33%
CHEMBL3959	P16083	Quinone reductase 2	87.35%	89.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.53%	85.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.81%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.76%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.79%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.73%	90.17%
CHEMBL308	P06493	Cyclin-dependent kinase 1	83.43%	91.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.28%	99.15%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.25%	91.38%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.25%	85.30%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.97%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	81.36%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137035287
• LOTUS: LTS0158369
• wikiData: Q104985061