Phenazine

Details

• Internal ID: 7601770a-f463-4499-a555-e15d5b7455d3
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: phenazine
• InChI: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
• InChI Key: PCNDJXKNXGMECE-UHFFFAOYSA-N
• Popularity: 5,557 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈N₂
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.068748264 g/mol
• Topological Polar Surface Area (TPSA): 25.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 92-82-0
• Dibenzopyrazine
• Azophenylene
• Dibenzoparadiazine
• 9,10-Diazaanthracene
• Acridizine
• Dibenzo-p-diazine
• Dibenzo[b,e]pyrazine
• MFCD00005023
• 2JHR6K463W
• CHEMBL119870
• CHEBI:36674
• NSC-13157
• EINECS 202-193-9
• BRN 0126500
• UNII-2JHR6K463W
• AI3-00065
• Phenazine, 98%
• PHENAZINE [MI]
• SCHEMBL9049
• 5-23-08-00389 (Beilstein Handbook Reference)
• MLS000584128
• DTXSID2059069
• WLN: T C666 BN INJ
• HMS2270D07
• AMY25819
• NSC13157
• BDBM50131720
• NSC 13157
• AKOS002276063
• CS-W017193
• NCGC00245795-01
• AC-16674
• AS-14846
• BP-12524
• SMR000112237
• SY010011
• EU-0033385
• FT-0658438
• P0082
• EN300-19686
• VU0085282-1
• C21476
• H11310
• P-2340
• AB00572675-08
• Q419781
• CU-01000131491-2
• Z104474738
• InChI=1/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7201	72.01%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5658	56.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9793	97.93%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5969	59.69%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.9953	99.53%
CYP3A4 substrate	-	0.8342	83.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7110	71.10%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.9107	91.07%
CYP2C8 inhibition	-	0.8151	81.51%
CYP inhibitory promiscuity	-	0.6111	61.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7446	74.46%
Eye corrosion	-	0.8874	88.74%
Eye irritation	+	0.9905	99.05%
Skin irritation	+	0.8591	85.91%
Skin corrosion	-	0.8924	89.24%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6559	65.59%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	+	0.8824	88.24%
skin sensitisation	-	0.6586	65.86%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.7081	70.81%
Acute Oral Toxicity (c)	III	0.5900	59.00%
Estrogen receptor binding	+	0.9263	92.63%
Androgen receptor binding	-	0.5692	56.92%
Thyroid receptor binding	+	0.7860	78.60%
Glucocorticoid receptor binding	+	0.7160	71.60%
Aromatase binding	+	0.8608	86.08%
PPAR gamma	+	0.8210	82.10%
Honey bee toxicity	-	0.9566	95.66%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.8800	88.00%
Fish aquatic toxicity	-	0.6319	63.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	87.70%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.00%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.27%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.35%	91.11%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.09%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 4757
• LOTUS: LTS0178642
• wikiData: Q419781