CID 790

Details

• Internal ID: c48f2be0-cd6e-41ec-aaf6-4ac68276d12b
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones > Hypoxanthines
• IUPAC Name: 3,7-dihydropurin-6-one
• SMILES (Canonical): C1=NC2=C(N1)C(=O)N=CN2
• SMILES (Isomeric): C1=NC2=C(N1)C(=O)N=CN2
• InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
• InChI Key: FDGQSTZJBFJUBT-UHFFFAOYSA-N
• Popularity: 12,170 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₄N₄O
• Molecular Weight: 136.11 g/mol
• Exact Mass: 136.03851076 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -0.35
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	-	0.7635	76.35%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4537	45.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9665	96.65%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9364	93.64%
P-glycoprotein inhibitior	-	0.9828	98.28%
P-glycoprotein substrate	-	0.9594	95.94%
CYP3A4 substrate	-	0.7292	72.92%
CYP2C9 substrate	-	0.6144	61.44%
CYP2D6 substrate	-	0.8819	88.19%
CYP3A4 inhibition	-	0.9184	91.84%
CYP2C9 inhibition	-	0.8791	87.91%
CYP2C19 inhibition	-	0.8152	81.52%
CYP2D6 inhibition	-	0.8952	89.52%
CYP1A2 inhibition	+	0.6341	63.41%
CYP2C8 inhibition	-	0.9758	97.58%
CYP inhibitory promiscuity	-	0.9240	92.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9623	96.23%
Carcinogenicity (trinary)	Non-required	0.7232	72.32%
Eye corrosion	-	0.9852	98.52%
Eye irritation	+	0.8072	80.72%
Skin irritation	-	0.8009	80.09%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7606	76.06%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.9130	91.30%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5691	56.91%
Acute Oral Toxicity (c)	III	0.6532	65.32%
Estrogen receptor binding	-	0.8855	88.55%
Androgen receptor binding	-	0.5148	51.48%
Thyroid receptor binding	-	0.6553	65.53%
Glucocorticoid receptor binding	-	0.9273	92.73%
Aromatase binding	-	0.5336	53.36%
PPAR gamma	-	0.8092	80.92%
Honey bee toxicity	-	0.8790	87.90%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.8816	88.16%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL255	P29275	Adenosine A2b receptor	91.65%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.62%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.19%	89.34%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.43%	81.11%
CHEMBL1937	Q92769	Histone deacetylase 2	83.50%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.45%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.55%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.15%	85.14%

Plants that contains it

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Anacyclus monanthos
• Arisaema amurense
• Arisaema erubescens
• Arisaema heterophyllum
• Arum palaestinum
• Astragalus siculus
• Beta vulgaris
• Caulophyllum robustum
• Corydalis balansae
• Eleutherococcus giraldii
• Euphorbia cuneata
• Euryale ferox
• Fritillaria cirrhosa
• Fritillaria delavayi
• Fritillaria przewalskii
• Fritillaria taipaiensis
• Fritillaria unibracteata
• Fritillaria verticillata
• Guizotia scabra
• Hakea trifurcata
• Isatis tinctoria
• Lycium chinense
• Mikania cordifolia
• Persicaria tinctoria
• Pinellia pedatisecta
• Prunus speciosa
• Raoulia australis
• Rehmannia glutinosa
• Senecio chionophilus
• Solanum lycopersicum
• Terminalia brachystemma
• Typha angustifolia
• Typha orientalis
• Ulmus glabra
• Ziziphus jujuba

Cross-Links

• PubChem: 790
• NPASS: NPC14330
• ChEMBL: CHEMBL1427
• LOTUS: LTS0054320
• wikiData: Q410305