2-(1-hydroxyethyl)-1H-quinazolin-4-one

Details

• Internal ID: 668226ff-24e3-4b2e-a798-6ac2a4b4a5de
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 2-(1-hydroxyethyl)-1H-quinazolin-4-one
• SMILES (Canonical): CC(C1=NC(=O)C2=CC=CC=C2N1)O
• SMILES (Isomeric): CC(C1=NC(=O)C2=CC=CC=C2N1)O
• InChI: InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)
• InChI Key: BMBSGGZMJQTQSO-UHFFFAOYSA-N
• Popularity: 0 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): 61.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	-	0.6434	64.34%
Blood Brain Barrier	+	0.8379	83.79%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6402	64.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9402	94.02%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8584	85.84%
P-glycoprotein inhibitior	-	0.9696	96.96%
P-glycoprotein substrate	-	0.9330	93.30%
CYP3A4 substrate	-	0.5645	56.45%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.9521	95.21%
CYP2C9 inhibition	+	0.8949	89.49%
CYP2C19 inhibition	+	0.8994	89.94%
CYP2D6 inhibition	-	0.5911	59.11%
CYP1A2 inhibition	+	0.9106	91.06%
CYP2C8 inhibition	-	0.9327	93.27%
CYP inhibitory promiscuity	-	0.9051	90.51%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8623	86.23%
Carcinogenicity (trinary)	Non-required	0.6777	67.77%
Eye corrosion	-	0.9955	99.55%
Eye irritation	-	0.5209	52.09%
Skin irritation	-	0.8915	89.15%
Skin corrosion	-	0.9800	98.00%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8495	84.95%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	-	0.8916	89.16%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6937	69.37%
Acute Oral Toxicity (c)	III	0.6777	67.77%
Estrogen receptor binding	-	0.7711	77.11%
Androgen receptor binding	-	0.6696	66.96%
Thyroid receptor binding	-	0.5815	58.15%
Glucocorticoid receptor binding	-	0.7244	72.44%
Aromatase binding	-	0.6393	63.93%
PPAR gamma	-	0.5402	54.02%
Honey bee toxicity	-	0.9721	97.21%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.8857	88.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.82%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.22%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.04%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	91.35%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.18%	96.09%
CHEMBL2535	P11166	Glucose transporter	86.70%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.71%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.61%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.54%	94.45%
CHEMBL3524	P56524	Histone deacetylase 4	83.02%	92.97%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.72%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.21%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.34%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 63145
• LOTUS: LTS0197407
• wikiData: Q77377298