Glycophymoline

Details

• Internal ID: 0e11d25f-75fb-49f4-a0a6-0caba469246d
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 2-benzyl-4-methoxyquinazoline
• InChI: InChI=1S/C16H14N2O/c1-19-16-13-9-5-6-10-14(13)17-15(18-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
• InChI Key: IYFCZALHGYMIIU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄N₂O
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.110613074 g/mol
• Topological Polar Surface Area (TPSA): 35.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 2-benzyl-4-methoxyquinazoline
• 72361-61-6
• C16H14N2O
• C10687
• AC1L9DMB
• 2-benzyl-4-methoxy-quinazoline
• CHEBI:5480
• DTXSID50332000
• Q27106778

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7437	74.37%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6869	68.69%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8835	88.35%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6156	61.56%
P-glycoprotein inhibitior	-	0.8453	84.53%
P-glycoprotein substrate	-	0.9059	90.59%
CYP3A4 substrate	-	0.5567	55.67%
CYP2C9 substrate	-	0.8447	84.47%
CYP2D6 substrate	+	0.4510	45.10%
CYP3A4 inhibition	-	0.8076	80.76%
CYP2C9 inhibition	-	0.8926	89.26%
CYP2C19 inhibition	-	0.6641	66.41%
CYP2D6 inhibition	-	0.8354	83.54%
CYP1A2 inhibition	+	0.9532	95.32%
CYP2C8 inhibition	+	0.5959	59.59%
CYP inhibitory promiscuity	+	0.5164	51.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8723	87.23%
Carcinogenicity (trinary)	Non-required	0.6281	62.81%
Eye corrosion	-	0.9866	98.66%
Eye irritation	+	0.5413	54.13%
Skin irritation	-	0.8564	85.64%
Skin corrosion	-	0.9684	96.84%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6460	64.60%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.8411	84.11%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7045	70.45%
Acute Oral Toxicity (c)	III	0.7311	73.11%
Estrogen receptor binding	+	0.8966	89.66%
Androgen receptor binding	-	0.7209	72.09%
Thyroid receptor binding	+	0.7891	78.91%
Glucocorticoid receptor binding	+	0.6944	69.44%
Aromatase binding	+	0.9052	90.52%
PPAR gamma	+	0.6270	62.70%
Honey bee toxicity	-	0.8521	85.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	-	0.8865	88.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.94%	95.50%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.60%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.03%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.67%	92.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.78%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.59%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.43%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	81.52%	94.73%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.39%	96.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.20%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.08%	94.03%
CHEMBL1951	P21397	Monoamine oxidase A	80.47%	91.49%

Plants that contains it

• Glycosmis pentaphylla

Cross-Links

• PubChem: 442907
• LOTUS: LTS0118513
• wikiData: Q27106778