Vswagmjyhdowmi-hoomwesvsa-

Details

• Internal ID: cbf3a0ce-7e38-42dd-b5e7-f9e419f78787
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines > 6-alkylaminopurines
• IUPAC Name: (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol
• InChI: InChI=1S/C11H15N5O/c1-7(4-17)3-8(2)16-11-9-10(13-5-12-9)14-6-15-11/h3,5-6,8,17H,4H2,1-2H3,(H2,12,13,14,15,16)/b7-3+/t8-/m1/s1
• InChI Key: VSWAGMJYHDOWMI-HOOMWESVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅N₅O
• Molecular Weight: 233.27 g/mol
• Exact Mass: 233.12766012 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• InChI=1/C11H15N5O/c1-7(4-17)3-8(2)16-11-9-10(13-5-12-9)14-6-15-11/h3,5-6,8,17H,4H2,1-2H3,(H2,12,13,14,15,16)/b7-3+/t8-/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.3364	33.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9264	92.64%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8430	84.30%
P-glycoprotein inhibitior	-	0.9707	97.07%
P-glycoprotein substrate	-	0.6893	68.93%
CYP3A4 substrate	-	0.5404	54.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.8314	83.14%
CYP2C9 inhibition	-	0.8280	82.80%
CYP2C19 inhibition	-	0.8449	84.49%
CYP2D6 inhibition	-	0.8862	88.62%
CYP1A2 inhibition	+	0.5811	58.11%
CYP2C8 inhibition	-	0.7437	74.37%
CYP inhibitory promiscuity	-	0.7573	75.73%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5447	54.47%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.7898	78.98%
Skin irritation	-	0.7603	76.03%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.5537	55.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7133	71.33%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8421	84.21%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7330	73.30%
Acute Oral Toxicity (c)	III	0.6206	62.06%
Estrogen receptor binding	-	0.6285	62.85%
Androgen receptor binding	+	0.6545	65.45%
Thyroid receptor binding	+	0.5498	54.98%
Glucocorticoid receptor binding	+	0.5829	58.29%
Aromatase binding	+	0.8282	82.82%
PPAR gamma	-	0.6369	63.69%
Honey bee toxicity	-	0.9348	93.48%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.6600	66.00%

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	94.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.84%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.38%	85.14%
CHEMBL2535	P11166	Glucose transporter	88.56%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.03%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.16%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.11%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.29%	97.23%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.38%	91.38%
CHEMBL1937	Q92769	Histone deacetylase 2	80.99%	94.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.33%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.22%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14411448
• LOTUS: LTS0171740
• wikiData: Q105292564