6-Amino-5,7-dihydro-2H-purin-2-one

Details

• Internal ID: d9988153-d850-4dd9-ad55-fdcb29771922
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones
• IUPAC Name: 6-amino-3,5-dihydropurin-2-one
• SMILES (Canonical): C1=NC2C(=NC(=O)NC2=N1)N
• SMILES (Isomeric): C1=NC2C(=NC(=O)NC2=N1)N
• InChI: InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1-2H,(H3,6,7,8,9,10,11)
• InChI Key: QOGAIYCCJSTWCO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₅N₅O
• Molecular Weight: 151.13 g/mol
• Exact Mass: 151.04940980 g/mol
• Topological Polar Surface Area (TPSA): 92.20 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.12
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 6-Amino-5,7-dihydro-2H-purin-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	-	0.8409	84.09%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.5946	59.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9608	96.08%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9177	91.77%
P-glycoprotein inhibitior	-	0.9858	98.58%
P-glycoprotein substrate	-	0.9068	90.68%
CYP3A4 substrate	-	0.6084	60.84%
CYP2C9 substrate	+	0.6120	61.20%
CYP2D6 substrate	-	0.8541	85.41%
CYP3A4 inhibition	-	0.9874	98.74%
CYP2C9 inhibition	-	0.9473	94.73%
CYP2C19 inhibition	-	0.9124	91.24%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.6114	61.14%
CYP2C8 inhibition	-	0.9624	96.24%
CYP inhibitory promiscuity	-	0.9904	99.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.9688	96.88%
Eye irritation	-	0.9529	95.29%
Skin irritation	-	0.7516	75.16%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7109	71.09%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.7303	73.03%
skin sensitisation	-	0.8964	89.64%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6014	60.14%
Acute Oral Toxicity (c)	III	0.5959	59.59%
Estrogen receptor binding	-	0.7799	77.99%
Androgen receptor binding	-	0.6280	62.80%
Thyroid receptor binding	+	0.5968	59.68%
Glucocorticoid receptor binding	-	0.7845	78.45%
Aromatase binding	+	0.6118	61.18%
PPAR gamma	-	0.7253	72.53%
Honey bee toxicity	-	0.8443	84.43%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.9675	96.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.87%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.33%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.51%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.58%	85.30%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.93%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.77%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.48%	96.09%

Plants that contains it

• Croton tiglium

Cross-Links

• PubChem: 410436
• NPASS: NPC208855