N-(furan-2-ylmethyl)-5H-purin-6-amine

Details

• Internal ID: c9de2b0c-4308-4ac2-86d2-b1abe8e156a0
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
• IUPAC Name: N-(furan-2-ylmethyl)-5H-purin-6-amine
• SMILES (Canonical): C1=COC(=C1)CNC2=NC=NC3=NC=NC32
• SMILES (Isomeric): C1=COC(=C1)CNC2=NC=NC3=NC=NC32
• InChI: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6,8H,4H2,(H,11,12,13,14,15)
• InChI Key: AXUWBWDLAWSZPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉N₅O
• Molecular Weight: 215.21 g/mol
• Exact Mass: 215.08070993 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.62
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.5902	59.02%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4256	42.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8972	89.72%
P-glycoprotein inhibitior	-	0.9448	94.48%
P-glycoprotein substrate	-	0.7248	72.48%
CYP3A4 substrate	-	0.5712	57.12%
CYP2C9 substrate	-	0.5892	58.92%
CYP2D6 substrate	-	0.8526	85.26%
CYP3A4 inhibition	-	0.9728	97.28%
CYP2C9 inhibition	-	0.9609	96.09%
CYP2C19 inhibition	-	0.9135	91.35%
CYP2D6 inhibition	-	0.7702	77.02%
CYP1A2 inhibition	+	0.7624	76.24%
CYP2C8 inhibition	-	0.7175	71.75%
CYP inhibitory promiscuity	-	0.8658	86.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6596	65.96%
Eye corrosion	-	0.9606	96.06%
Eye irritation	-	0.9268	92.68%
Skin irritation	-	0.6504	65.04%
Skin corrosion	-	0.7601	76.01%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6603	66.03%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8153	81.53%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7520	75.20%
Acute Oral Toxicity (c)	III	0.6417	64.17%
Estrogen receptor binding	+	0.8263	82.63%
Androgen receptor binding	-	0.5848	58.48%
Thyroid receptor binding	-	0.5535	55.35%
Glucocorticoid receptor binding	-	0.8864	88.64%
Aromatase binding	+	0.8824	88.24%
PPAR gamma	+	0.5294	52.94%
Honey bee toxicity	-	0.9292	92.92%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.9887	98.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.02%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.89%	97.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.78%	89.44%
CHEMBL3401	O75469	Pregnane X receptor	85.72%	94.73%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.55%	80.96%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.51%	89.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.41%	98.95%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.79%	85.49%
CHEMBL221	P23219	Cyclooxygenase-1	80.23%	90.17%
CHEMBL255	P29275	Adenosine A2b receptor	80.16%	98.59%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.06%	94.00%

Plants that contains it

• Corydalis pallida
• Isatis tinctoria

Cross-Links

• PubChem: 409735
• NPASS: NPC122510