Phenazin SA

Details

• Internal ID: c136bad2-00ef-49f7-9c7f-f39d6ea8652d
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 1,6-dimethoxy-4-(3-methylbut-2-enyl)phenazine
• InChI: InChI=1S/C19H20N2O2/c1-12(2)8-9-13-10-11-16(23-4)19-17(13)21-18-14(20-19)6-5-7-15(18)22-3/h5-8,10-11H,9H2,1-4H3
• InChI Key: RZUVBPUJBSPEQR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀N₂O₂
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.152477885 g/mol
• Topological Polar Surface Area (TPSA): 44.20 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8961	89.61%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7343	73.43%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9603	96.03%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8632	86.32%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7191	71.91%
CYP3A4 substrate	+	0.5057	50.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7081	70.81%
CYP3A4 inhibition	+	0.6449	64.49%
CYP2C9 inhibition	-	0.7620	76.20%
CYP2C19 inhibition	+	0.5821	58.21%
CYP2D6 inhibition	-	0.7445	74.45%
CYP1A2 inhibition	+	0.7477	74.77%
CYP2C8 inhibition	+	0.5976	59.76%
CYP inhibitory promiscuity	+	0.8104	81.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9223	92.23%
Carcinogenicity (trinary)	Non-required	0.6256	62.56%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.5060	50.60%
Skin irritation	-	0.8190	81.90%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8093	80.93%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8181	81.81%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6394	63.94%
Acute Oral Toxicity (c)	III	0.7195	71.95%
Estrogen receptor binding	+	0.8928	89.28%
Androgen receptor binding	+	0.6844	68.44%
Thyroid receptor binding	+	0.8407	84.07%
Glucocorticoid receptor binding	+	0.8411	84.11%
Aromatase binding	+	0.7878	78.78%
PPAR gamma	+	0.7385	73.85%
Honey bee toxicity	-	0.8933	89.33%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.6456	64.56%

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	96.21%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.82%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.42%	85.14%
CHEMBL1255126	O15151	Protein Mdm4	91.50%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.83%	94.73%
CHEMBL2535	P11166	Glucose transporter	86.00%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.58%	91.11%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.37%	94.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.76%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.72%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.01%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.18%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683617
• LOTUS: LTS0017690
• wikiData: Q105248623