1,2,3,4,6,7,8,9-Octahydrophenazine

Details

• Internal ID: aca58941-2e8c-4d50-9300-89eb2b829af9
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: 1,2,3,4,6,7,8,9-octahydrophenazine
• InChI: InChI=1S/C12H16N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H2
• InChI Key: JYYRTWNCBVRKMN-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆N₂
• Molecular Weight: 188.27 g/mol
• Exact Mass: 188.131348519 g/mol
• Topological Polar Surface Area (TPSA): 25.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 4006-50-2
• EINECS 223-659-8
• DTXSID40193122
• NSC 19848
• RefChem:410466
• DTXCID50115613
• 223-659-8
• MLS000737867
• 1,?2,?3,?4,?6,?7,?8,?9-?Octahydrophenazine
• NSC19848
• Phenazine, 1,2,3,4,6,7,8,9-octahydro-
• 12346789-Octahydrophenazine
• SCHEMBL2406021
• CHEMBL1902281
• JYYRTWNCBVRKMN-UHFFFAOYSA-
• CHEBI:187021
• JYYRTWNCBVRKMN-UHFFFAOYSA-N
• HMS2268I16
• EAA00650
• MFCD00060123
• NSC-19848
• AKOS024321239
• NCGC00246770-01
• SMR000528198
• CS-0263312
• NS00030717
• F83386
• EN300-8613172
• F674564
• Z1255386904
• InChI=1/C12H16N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.6954	69.54%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6086	60.86%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9820	98.20%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7251	72.51%
P-glycoprotein inhibitior	-	0.9507	95.07%
P-glycoprotein substrate	-	0.9921	99.21%
CYP3A4 substrate	-	0.8367	83.67%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	+	0.3922	39.22%
CYP3A4 inhibition	-	0.7832	78.32%
CYP2C9 inhibition	-	0.8425	84.25%
CYP2C19 inhibition	-	0.8481	84.81%
CYP2D6 inhibition	-	0.7928	79.28%
CYP1A2 inhibition	+	0.8607	86.07%
CYP2C8 inhibition	-	0.9857	98.57%
CYP inhibitory promiscuity	+	0.6006	60.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7857	78.57%
Eye corrosion	-	0.8440	84.40%
Eye irritation	+	0.9361	93.61%
Skin irritation	+	0.7554	75.54%
Skin corrosion	-	0.6086	60.86%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3838	38.38%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7181	71.81%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5479	54.79%
Estrogen receptor binding	-	0.8473	84.73%
Androgen receptor binding	-	0.6721	67.21%
Thyroid receptor binding	-	0.5975	59.75%
Glucocorticoid receptor binding	-	0.8179	81.79%
Aromatase binding	-	0.8550	85.50%
PPAR gamma	-	0.6967	69.67%
Honey bee toxicity	-	0.9556	95.56%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.5384	53.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	82.05%	89.63%
CHEMBL2039	P27338	Monoamine oxidase B	81.52%	92.51%

Plants that contains it

• Idesia polycarpa

Cross-Links

• PubChem: 77623
• LOTUS: LTS0150518
• wikiData: Q83065846