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[ CAS No. 2140-71-8 ] {[proInfo.proName]}

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Chemical Structure| 2140-71-8
Chemical Structure| 2140-71-8
Structure of 2140-71-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2140-71-8 ]

CAS No. :2140-71-8 MDL No. :MFCD00057053
Formula : C11H15N5O5 Boiling Point : -
Linear Structure Formula :- InChI Key :OVYNGSFVYRPRCG-KQYNXXCUSA-N
M.W : 297.27 Pubchem ID :135406950
Synonyms :
Chemical Name :2-Amino-9-((2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxytetrahydrofuran-2-yl)-1H-purin-6(9H)-one

Calculated chemistry of [ 2140-71-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.55
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 70.23
TPSA : 148.51 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.49
Log Po/w (XLOGP3) : -1.35
Log Po/w (WLOGP) : -2.35
Log Po/w (MLOGP) : -2.47
Log Po/w (SILICOS-IT) : -1.74
Consensus Log Po/w : -1.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.95
Solubility : 33.2 mg/ml ; 0.112 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 16.0 mg/ml ; 0.0538 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.19
Solubility : 192.0 mg/ml ; 0.646 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.99

Safety of [ 2140-71-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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