3-(3-methylbut-2-enyl)purin-6-amine

Details

• Internal ID: ccd42e8e-8a5e-488f-8420-46f14e5482f3
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines
• IUPAC Name: 3-(3-methylbut-2-enyl)purin-6-amine
• SMILES (Canonical): CC(=CCN1C=NC(=C2C1=NC=N2)N)C
• SMILES (Isomeric): CC(=CCN1C=NC(=C2C1=NC=N2)N)C
• InChI: InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3
• InChI Key: BEPGTHDUUROBHM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃N₅
• Molecular Weight: 203.24 g/mol
• Exact Mass: 203.11709544 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 5
• 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	+	0.9930	99.30%
Caco-2	+	0.7944	79.44%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4722	47.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9549	95.49%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9082	90.82%
P-glycoprotein inhibitior	-	0.9641	96.41%
P-glycoprotein substrate	-	0.8308	83.08%
CYP3A4 substrate	-	0.6476	64.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9015	90.15%
CYP3A4 inhibition	-	0.8648	86.48%
CYP2C9 inhibition	-	0.7549	75.49%
CYP2C19 inhibition	-	0.7564	75.64%
CYP2D6 inhibition	-	0.7093	70.93%
CYP1A2 inhibition	+	0.7515	75.15%
CYP2C8 inhibition	-	0.8803	88.03%
CYP inhibitory promiscuity	-	0.5859	58.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4213	42.13%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.7474	74.74%
Skin irritation	-	0.6398	63.98%
Skin corrosion	-	0.8651	86.51%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5072	50.72%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6074	60.74%
skin sensitisation	-	0.8398	83.98%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6251	62.51%
Acute Oral Toxicity (c)	III	0.6150	61.50%
Estrogen receptor binding	-	0.5239	52.39%
Androgen receptor binding	-	0.5178	51.78%
Thyroid receptor binding	-	0.5904	59.04%
Glucocorticoid receptor binding	-	0.5198	51.98%
Aromatase binding	+	0.7504	75.04%
PPAR gamma	-	0.6299	62.99%
Honey bee toxicity	-	0.9732	97.32%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7867	78.67%

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	95.68%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.86%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.92%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.16%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.72%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.34%	85.14%

Plants that contains it

• Bridelia balansae
• Campsis grandiflora
• Gleditsia sinensis
• Gleditsia triacanthos
• Populus tremula

Cross-Links

• PubChem: 45070
• NPASS: NPC199816
• LOTUS: LTS0087426
• wikiData: Q27097305