Benzyle aminopurine

Details

• Internal ID: 22cbd36f-80e1-4f85-ad58-73b2ddf4f285
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives
• IUPAC Name: 6-benzyl-7H-purin-2-amine
• InChI: InChI=1S/C12H11N5/c13-12-16-9(6-8-4-2-1-3-5-8)10-11(17-12)15-7-14-10/h1-5,7H,6H2,(H3,13,14,15,16,17)
• InChI Key: SQGYWYIDSFRISU-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁N₅
• Molecular Weight: 225.25 g/mol
• Exact Mass: 225.10144537 g/mol
• Topological Polar Surface Area (TPSA): 80.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• SCHEMBL72543

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.7056	70.56%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Nucleus	0.5104	51.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.7500	75.00%
BSEP inhibitior	-	0.5598	55.98%
P-glycoprotein inhibitior	-	0.9508	95.08%
P-glycoprotein substrate	-	0.7875	78.75%
CYP3A4 substrate	-	0.6056	60.56%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8020	80.20%
CYP3A4 inhibition	-	0.5941	59.41%
CYP2C9 inhibition	-	0.8461	84.61%
CYP2C19 inhibition	-	0.8377	83.77%
CYP2D6 inhibition	-	0.7902	79.02%
CYP1A2 inhibition	+	0.7581	75.81%
CYP2C8 inhibition	+	0.5179	51.79%
CYP inhibitory promiscuity	-	0.6453	64.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5164	51.64%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.9448	94.48%
Skin irritation	-	0.7046	70.46%
Skin corrosion	-	0.9622	96.22%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6078	60.78%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.7181	71.81%
skin sensitisation	-	0.9192	91.92%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7883	78.83%
Acute Oral Toxicity (c)	III	0.7878	78.78%
Estrogen receptor binding	+	0.9501	95.01%
Androgen receptor binding	-	0.5489	54.89%
Thyroid receptor binding	+	0.6926	69.26%
Glucocorticoid receptor binding	+	0.7490	74.90%
Aromatase binding	+	0.9615	96.15%
PPAR gamma	+	0.7658	76.58%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.6396	63.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.91%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.50%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.13%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.36%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.83%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.36%	93.81%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.05%	95.48%
CHEMBL4447	Q9Y337	Kallikrein 5	80.54%	87.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.40%	95.17%

Plants that contains it

• Pimpinella anisum
• Solanum tuberosum

Cross-Links

• PubChem: 53445306
• LOTUS: LTS0173066
• wikiData: Q105257904