(E)-2-methyl-4-[(2-tritio-7H-purin-6-yl)amino]but-2-en-1-ol

Details

• Internal ID: 86842626-1c67-45dc-8b26-a5386e672842
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines > 6-alkylaminopurines
• IUPAC Name: (E)-2-methyl-4-[(2-tritio-7H-purin-6-yl)amino]but-2-en-1-ol
• SMILES (Canonical): CC(=CCNC1=NC=NC2=C1NC=N2)CO
• SMILES (Isomeric): [3H]C1=NC2=C(C(=N1)NC/C=C(\C)/CO)NC=N2
• InChI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/i6T
• InChI Key: UZKQTCBAMSWPJD-FRYXPXEPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃N₅O
• Molecular Weight: 221.25 g/mol
• Exact Mass: 221.12023430 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9721	97.21%
Caco-2	+	0.4887	48.87%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.3446	34.46%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9186	91.86%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8726	87.26%
P-glycoprotein inhibitior	-	0.9602	96.02%
P-glycoprotein substrate	-	0.6247	62.47%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9711	97.11%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	+	0.5830	58.30%
CYP2C8 inhibition	-	0.7693	76.93%
CYP inhibitory promiscuity	-	0.9106	91.06%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5941	59.41%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9436	94.36%
Skin irritation	-	0.7317	73.17%
Skin corrosion	-	0.9087	90.87%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4493	44.93%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5622	56.22%
skin sensitisation	-	0.8421	84.21%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5518	55.18%
Acute Oral Toxicity (c)	III	0.6191	61.91%
Estrogen receptor binding	-	0.6452	64.52%
Androgen receptor binding	+	0.5474	54.74%
Thyroid receptor binding	+	0.5260	52.60%
Glucocorticoid receptor binding	-	0.5910	59.10%
Aromatase binding	+	0.6962	69.62%
PPAR gamma	+	0.5884	58.84%
Honey bee toxicity	-	0.8777	87.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.8414	84.14%

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	90.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.13%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.61%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.58%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	88.68%	94.75%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.76%	89.44%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.70%	96.90%
CHEMBL2535	P11166	Glucose transporter	83.62%	98.75%
CHEMBL2581	P07339	Cathepsin D	82.21%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.91%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.90%	89.34%
CHEMBL290	Q13370	Phosphodiesterase 3B	81.33%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.18%	86.33%

Plants that contains it

• Actinidia chinensis
• Cannabis sativa
• Zea mays

Cross-Links

• PubChem: 10585075
• NPASS: NPC4147