4-Demethoxymichigazone

Details

• Internal ID: fa7c5ba9-4658-49ed-b314-2d18fbe21c47
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: 8-(hydroxymethyl)-2-methoxyphenoxazin-3-one
• InChI: InChI=1S/C14H11NO4/c1-18-14-5-10-13(6-11(14)17)19-12-3-2-8(7-16)4-9(12)15-10/h2-6,16H,7H2,1H3
• InChI Key: SAFGCEMUYUHOGB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₄
• Molecular Weight: 257.24 g/mol
• Exact Mass: 257.06880783 g/mol
• Topological Polar Surface Area (TPSA): 68.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 62267-72-5
• 8-(HYDROXYMETHYL)-2-METHOXYPHENOXAZIN-3-ONE
• RefChem:912467
• 3H-Phenoxazin-3-one, 8-(hydroxymethyl)-2-methoxy-
• 8-(HYDROXYMETHYL)-2-METHOXY-3H-PHENOXAZIN-3-ONE
• DTXSID60433855
• CHEBI:223506

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9735	97.35%
Caco-2	+	0.5100	51.00%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6364	63.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9228	92.28%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6745	67.45%
P-glycoprotein inhibitior	-	0.8576	85.76%
P-glycoprotein substrate	-	0.7269	72.69%
CYP3A4 substrate	-	0.5076	50.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	+	0.6598	65.98%
CYP2C9 inhibition	-	0.8199	81.99%
CYP2C19 inhibition	+	0.5550	55.50%
CYP2D6 inhibition	-	0.8638	86.38%
CYP1A2 inhibition	+	0.7376	73.76%
CYP2C8 inhibition	+	0.6977	69.77%
CYP inhibitory promiscuity	+	0.6353	63.53%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6664	66.64%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.7487	74.87%
Skin irritation	-	0.8030	80.30%
Skin corrosion	-	0.9691	96.91%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5306	53.06%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8410	84.10%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6974	69.74%
Acute Oral Toxicity (c)	III	0.7277	72.77%
Estrogen receptor binding	+	0.8565	85.65%
Androgen receptor binding	+	0.6968	69.68%
Thyroid receptor binding	-	0.5668	56.68%
Glucocorticoid receptor binding	+	0.8255	82.55%
Aromatase binding	+	0.9316	93.16%
PPAR gamma	+	0.6659	66.59%
Honey bee toxicity	-	0.8631	86.31%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.9222	92.22%

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	97.32%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.24%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.11%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.29%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.92%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.81%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.31%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.93%	92.62%
CHEMBL1255126	O15151	Protein Mdm4	84.78%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.17%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.02%	95.56%
CHEMBL2535	P11166	Glucose transporter	81.79%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.39%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9992610
• LOTUS: LTS0034182
• wikiData: Q77572704