3-(2-Hydroxyethyl)quinazolin-4(3H)-one

Details

• Internal ID: 472df7bf-6631-4361-8adb-4c07a96ff5b2
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 3-(2-hydroxyethyl)quinazolin-4-one
• SMILES (Canonical): C1=CC=C2C(=C1)C(=O)N(C=N2)CCO
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=O)N(C=N2)CCO
• InChI: InChI=1S/C10H10N2O2/c13-6-5-12-7-11-9-4-2-1-3-8(9)10(12)14/h1-4,7,13H,5-6H2
• InChI Key: OCFIUNGSKQZESJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₂O₂
• Molecular Weight: 190.20 g/mol
• Exact Mass: 190.074227566 g/mol
• Topological Polar Surface Area (TPSA): 52.90 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• SCHEMBL875704
• CHEMBL1163168
• OCFIUNGSKQZESJ-UHFFFAOYSA-N
• AKOS009224160
• 3-(2-hydroxyethyl)quinazoline-4(3H)-one
• 3-(2-hydroxyethyl)quinazoline-4 (3H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.8748	87.48%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7993	79.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6822	68.22%
BSEP inhibitior	-	0.9398	93.98%
P-glycoprotein inhibitior	-	0.9863	98.63%
P-glycoprotein substrate	-	0.9341	93.41%
CYP3A4 substrate	-	0.5649	56.49%
CYP2C9 substrate	-	0.8098	80.98%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.9309	93.09%
CYP2C9 inhibition	-	0.5575	55.75%
CYP2C19 inhibition	-	0.6346	63.46%
CYP2D6 inhibition	-	0.8344	83.44%
CYP1A2 inhibition	+	0.7480	74.80%
CYP2C8 inhibition	-	0.8523	85.23%
CYP inhibitory promiscuity	+	0.6562	65.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6597	65.97%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.6416	64.16%
Skin irritation	-	0.8376	83.76%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7100	71.00%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8985	89.85%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6409	64.09%
Acute Oral Toxicity (c)	III	0.7114	71.14%
Estrogen receptor binding	-	0.7802	78.02%
Androgen receptor binding	-	0.6933	69.33%
Thyroid receptor binding	-	0.7219	72.19%
Glucocorticoid receptor binding	-	0.7179	71.79%
Aromatase binding	-	0.6068	60.68%
PPAR gamma	-	0.5116	51.16%
Honey bee toxicity	-	0.9627	96.27%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.9475	94.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.75%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.99%	86.33%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	89.92%	96.47%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.84%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.49%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.99%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.75%	85.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.87%	92.67%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	81.81%	97.00%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	81.80%	87.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.63%	99.23%

Plants that contains it

• Echinops echinatus

Cross-Links

• PubChem: 12943120
• LOTUS: LTS0024817
• wikiData: Q105189333