[2-(Methylamino)phenyl](2,4,6-trimethoxyphenyl)methanone

Details

• Internal ID: 3b7e84d4-2b27-4789-8209-10422a710696
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [2-(methylamino)phenyl]-(2,4,6-trimethoxyphenyl)methanone
• InChI: InChI=1S/C17H19NO4/c1-18-13-8-6-5-7-12(13)17(19)16-14(21-3)9-11(20-2)10-15(16)22-4/h5-10,18H,1-4H3
• InChI Key: QJOXEVMFTGODDY-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₉NO₄
• Molecular Weight: 301.34 g/mol
• Exact Mass: 301.13140809 g/mol
• Topological Polar Surface Area (TPSA): 56.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• Tecleanone
• NSC196521
• [2-(Methylamino)phenyl](2,4,6-trimethoxyphenyl)methanone
• SCHEMBL8628736
• DTXSID90307914
• NSC-196521

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.9107	91.07%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7969	79.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9687	96.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4653	46.53%
P-glycoprotein inhibitior	-	0.4819	48.19%
P-glycoprotein substrate	-	0.8595	85.95%
CYP3A4 substrate	-	0.6160	61.60%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7038	70.38%
CYP3A4 inhibition	+	0.7074	70.74%
CYP2C9 inhibition	-	0.8280	82.80%
CYP2C19 inhibition	+	0.7330	73.30%
CYP2D6 inhibition	-	0.6824	68.24%
CYP1A2 inhibition	-	0.5109	51.09%
CYP2C8 inhibition	+	0.6681	66.81%
CYP inhibitory promiscuity	+	0.8100	81.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6965	69.65%
Carcinogenicity (trinary)	Non-required	0.4206	42.06%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.5089	50.89%
Skin irritation	-	0.9095	90.95%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4079	40.79%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.9739	97.39%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6828	68.28%
Acute Oral Toxicity (c)	III	0.6283	62.83%
Estrogen receptor binding	+	0.8903	89.03%
Androgen receptor binding	+	0.7149	71.49%
Thyroid receptor binding	+	0.8432	84.32%
Glucocorticoid receptor binding	+	0.7597	75.97%
Aromatase binding	+	0.8516	85.16%
PPAR gamma	+	0.7210	72.10%
Honey bee toxicity	-	0.8760	87.60%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5351	53.51%
Fish aquatic toxicity	+	0.9641	96.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.39%	95.50%
CHEMBL2535	P11166	Glucose transporter	93.15%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.31%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.06%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.97%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.81%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.69%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.21%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.14%	94.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.92%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	80.98%	90.20%

Plants that contains it

• Citropsis articulata
• Vepris gerrardii
• Vepris grandifolia
• Vepris hiernii
• Vepris renieri
• Vepris suaveolens
• Vepris verdoorniana

Cross-Links

• PubChem: 304461
• LOTUS: LTS0222358
• wikiData: Q82055517