(8S)-8-hydroxy-3,7,8,9-tetrahydropurine-2,6-dione

Details

• Internal ID: 9430ada7-26a0-4247-8065-9c00c98aa543
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines
• IUPAC Name: (8S)-8-hydroxy-3,7,8,9-tetrahydropurine-2,6-dione
• SMILES (Canonical): C1(NC2=C(N1)NC(=O)NC2=O)O
• SMILES (Isomeric): [C@@H]1(NC2=C(N1)NC(=O)NC2=O)O
• InChI: InChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h4,6,11H,(H3,7,8,9,10,12)/t4-/m0/s1
• InChI Key: KYKVXIJTQOYZLY-BYPYZUCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₆N₄O₃
• Molecular Weight: 170.13 g/mol
• Exact Mass: 170.04399007 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.82
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	-	0.7189	71.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6044	60.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9444	94.44%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9498	94.98%
P-glycoprotein inhibitior	-	0.9711	97.11%
P-glycoprotein substrate	-	0.9391	93.91%
CYP3A4 substrate	-	0.6584	65.84%
CYP2C9 substrate	-	0.6373	63.73%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.9287	92.87%
CYP2C9 inhibition	-	0.9356	93.56%
CYP2C19 inhibition	-	0.9305	93.05%
CYP2D6 inhibition	-	0.8813	88.13%
CYP1A2 inhibition	-	0.7297	72.97%
CYP2C8 inhibition	-	0.9866	98.66%
CYP inhibitory promiscuity	-	0.9948	99.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7270	72.70%
Eye corrosion	-	0.9883	98.83%
Eye irritation	+	0.8351	83.51%
Skin irritation	-	0.8296	82.96%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7406	74.06%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.9236	92.36%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5719	57.19%
Acute Oral Toxicity (c)	III	0.7057	70.57%
Estrogen receptor binding	-	0.8905	89.05%
Androgen receptor binding	-	0.7205	72.05%
Thyroid receptor binding	-	0.5486	54.86%
Glucocorticoid receptor binding	-	0.8530	85.30%
Aromatase binding	-	0.7001	70.01%
PPAR gamma	-	0.8514	85.14%
Honey bee toxicity	-	0.8806	88.06%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.8249	82.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.29%	83.82%
CHEMBL255	P29275	Adenosine A2b receptor	84.64%	98.59%
CHEMBL1937	Q92769	Histone deacetylase 2	84.13%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.23%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.36%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.57%	95.56%

Plants that contains it

• Castanea mollissima

Cross-Links

• PubChem: 49766623
• NPASS: NPC263451