Michigazone

Details

• Internal ID: b0c2d5c3-d356-4c06-9fce-72656636d8f7
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: 8-(hydroxymethyl)-2,4-dimethoxyphenoxazin-3-one
• InChI: InChI=1S/C15H13NO5/c1-19-12-6-10-14(15(20-2)13(12)18)21-11-4-3-8(7-17)5-9(11)16-10/h3-6,17H,7H2,1-2H3
• InChI Key: DSDZKWZYXPNNCJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃NO₅
• Molecular Weight: 287.27 g/mol
• Exact Mass: 287.07937252 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9613	96.13%
Caco-2	-	0.6199	61.99%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6242	62.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9277	92.77%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6580	65.80%
P-glycoprotein inhibitior	-	0.7570	75.70%
P-glycoprotein substrate	-	0.7754	77.54%
CYP3A4 substrate	-	0.5233	52.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	+	0.7421	74.21%
CYP2C9 inhibition	-	0.8764	87.64%
CYP2C19 inhibition	+	0.5784	57.84%
CYP2D6 inhibition	-	0.8356	83.56%
CYP1A2 inhibition	+	0.6943	69.43%
CYP2C8 inhibition	+	0.6911	69.11%
CYP inhibitory promiscuity	+	0.6150	61.50%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6845	68.45%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8773	87.73%
Skin irritation	-	0.8177	81.77%
Skin corrosion	-	0.9706	97.06%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6027	60.27%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8421	84.21%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8658	86.58%
Acute Oral Toxicity (c)	III	0.6813	68.13%
Estrogen receptor binding	+	0.7452	74.52%
Androgen receptor binding	+	0.8097	80.97%
Thyroid receptor binding	-	0.5287	52.87%
Glucocorticoid receptor binding	+	0.7230	72.30%
Aromatase binding	+	0.8314	83.14%
PPAR gamma	+	0.5568	55.68%
Honey bee toxicity	-	0.9117	91.17%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6449	64.49%
Fish aquatic toxicity	-	0.9026	90.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.09%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.98%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.73%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.09%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.87%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.53%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.18%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.93%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.91%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.64%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.46%	96.09%
CHEMBL2535	P11166	Glucose transporter	86.07%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	85.22%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.00%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.95%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.55%	87.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85883324
• LOTUS: LTS0212890
• wikiData: Q104987801