n6-(2-Isopentyl)adenine

Details

• Internal ID: 5aeb9558-829a-4af4-9a84-b9121e381424
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines > 6-alkylaminopurines
• IUPAC Name: N-(3-methylbutan-2-yl)-7H-purin-6-amine
• SMILES (Canonical): CC(C)C(C)NC1=NC=NC2=C1NC=N2
• SMILES (Isomeric): CC(C)C(C)NC1=NC=NC2=C1NC=N2
• InChI: InChI=1S/C10H15N5/c1-6(2)7(3)15-10-8-9(12-4-11-8)13-5-14-10/h4-7H,1-3H3,(H2,11,12,13,14,15)
• InChI Key: OIQXEJQVKIZMOC-UHFFFAOYSA-N
• Popularity: 39 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₅
• Molecular Weight: 205.26 g/mol
• Exact Mass: 205.13274550 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• SCHEMBL3730455
• SCHEMBL15354439

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.6476	64.76%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4463	44.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9585	95.85%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8946	89.46%
P-glycoprotein inhibitior	-	0.9650	96.50%
P-glycoprotein substrate	-	0.8417	84.17%
CYP3A4 substrate	-	0.6209	62.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.9085	90.85%
CYP2C9 inhibition	-	0.9433	94.33%
CYP2C19 inhibition	-	0.8430	84.30%
CYP2D6 inhibition	-	0.9218	92.18%
CYP1A2 inhibition	+	0.7450	74.50%
CYP2C8 inhibition	-	0.9031	90.31%
CYP inhibitory promiscuity	-	0.7784	77.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Danger	0.4069	40.69%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.5291	52.91%
Skin irritation	-	0.6283	62.83%
Skin corrosion	-	0.9027	90.27%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5408	54.08%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8926	89.26%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6373	63.73%
Acute Oral Toxicity (c)	III	0.5807	58.07%
Estrogen receptor binding	-	0.6481	64.81%
Androgen receptor binding	+	0.6180	61.80%
Thyroid receptor binding	+	0.5883	58.83%
Glucocorticoid receptor binding	-	0.7554	75.54%
Aromatase binding	+	0.6550	65.50%
PPAR gamma	-	0.8664	86.64%
Honey bee toxicity	-	0.9323	93.23%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.16%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.25%	85.14%
CHEMBL2535	P11166	Glucose transporter	88.39%	98.75%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.27%	97.23%
CHEMBL290	Q13370	Phosphodiesterase 3B	87.49%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.92%	91.38%
CHEMBL1937	Q92769	Histone deacetylase 2	83.26%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%
CHEMBL4072	P07858	Cathepsin B	81.29%	93.67%
CHEMBL5500	Q92831	Histone acetyltransferase PCAF	81.27%	91.96%
CHEMBL3401	O75469	Pregnane X receptor	81.01%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.45%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.00%	94.80%

Plants that contains it

• Solanum tuberosum

Cross-Links

• PubChem: 43131450
• LOTUS: LTS0089476
• wikiData: Q105192685