Deoxyguanosine,2'-amino

Details

• Internal ID: 4388fec9-7de7-44c6-b441-b71daf8c9e76
• Taxonomy: Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 2-deoxyribonucleosides
• IUPAC Name: 2-amino-9-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• InChI: InChI=1S/C10H14N6O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1,11H2,(H3,12,14,15,19)
• InChI Key: ROPTVRLUGSPXNH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄N₆O₄
• Molecular Weight: 282.26 g/mol
• Exact Mass: 282.10765295 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -2.72
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

• DEOXYGUANOSINE,2'-AMINO
• CHEMBL2002906
• SCHEMBL24264289
• 5-borono-4-bromo-2-chloropyridine
• NSC-241514
• NCI60_001938
• FT-0773337

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7925	79.25%
Caco-2	-	0.9569	95.69%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Nucleus	0.3950	39.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9385	93.85%
P-glycoprotein inhibitior	-	0.9188	91.88%
P-glycoprotein substrate	-	0.8004	80.04%
CYP3A4 substrate	-	0.5483	54.83%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8387	83.87%
CYP3A4 inhibition	-	0.9767	97.67%
CYP2C9 inhibition	-	0.9565	95.65%
CYP2C19 inhibition	-	0.9524	95.24%
CYP2D6 inhibition	-	0.9636	96.36%
CYP1A2 inhibition	-	0.8071	80.71%
CYP2C8 inhibition	-	0.9101	91.01%
CYP inhibitory promiscuity	-	0.9927	99.27%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4566	45.66%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9787	97.87%
Skin irritation	-	0.7495	74.95%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	-	0.7088	70.88%
Human Ether-a-go-go-Related Gene inhibition	-	0.6411	64.11%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	+	0.6943	69.43%
skin sensitisation	-	0.8410	84.10%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.6566	65.66%
Acute Oral Toxicity (c)	III	0.7202	72.02%
Estrogen receptor binding	+	0.6477	64.77%
Androgen receptor binding	+	0.5382	53.82%
Thyroid receptor binding	+	0.6922	69.22%
Glucocorticoid receptor binding	+	0.5881	58.81%
Aromatase binding	+	0.8544	85.44%
PPAR gamma	+	0.8113	81.13%
Honey bee toxicity	-	0.9099	90.99%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.8305	83.05%

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	96.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.45%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.28%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.81%	94.00%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	88.37%	95.48%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.56%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	84.09%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	82.51%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.38%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.12%	91.11%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.44%	80.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.10%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135462125
• LOTUS: LTS0205839
• wikiData: Q104196815