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[ CAS No. 68892-42-2 ] {[proInfo.proName]}

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Chemical Structure| 68892-42-2
Chemical Structure| 68892-42-2
Structure of 68892-42-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 68892-42-2 ]

CAS No. :68892-42-2 MDL No. :MFCD00010060
Formula : C14H19N5O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SIDXEQFMTMICKG-DJLDLDEBSA-N
M.W : 337.33 Pubchem ID :135407017
Synonyms :
Chemical Name :N-(9-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-oxo-6,9-dihydro-1H-purin-2-yl)isobutyramide

Calculated chemistry of [ 68892-42-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.57
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 83.86
TPSA : 142.36 ?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) : -8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.44
Log Po/w (XLOGP3) : -0.33
Log Po/w (WLOGP) : -1.16
Log Po/w (MLOGP) : -1.73
Log Po/w (SILICOS-IT) : -0.47
Consensus Log Po/w : -0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 7.19 mg/ml ; 0.0213 mol/l
Class : Very soluble
Log S (Ali) : -2.2
Solubility : 2.14 mg/ml ; 0.00633 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.45
Solubility : 11.9 mg/ml ; 0.0352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.03

Safety of [ 68892-42-2 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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