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[ CAS No. 4097-22-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4097-22-7
Chemical Structure| 4097-22-7
Structure of 4097-22-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4097-22-7 ]

CAS No. :4097-22-7 MDL No. :MFCD00010534
Formula : C10H13N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WVXRAFOPTSTNLL-NKWVEPMBSA-N
M.W : 235.24 Pubchem ID :20039
Synonyms :
2',3'-Dideoxyadenosine;Didanosine impurity G;Didanosine Related Compound B
Chemical Name :((2S,5R)-5-(6-Amino-9H-purin-9-yl)tetrahydrofuran-2-yl)methanol

Calculated chemistry of [ 4097-22-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.35
TPSA : 99.08 ?2

Pharmacokinetics

GI absorption : High
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) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : -0.24
Log Po/w (MLOGP) : -0.75
Log Po/w (SILICOS-IT) : -0.58
Consensus Log Po/w : -0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.42
Solubility : 8.95 mg/ml ; 0.038 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 9.29 mg/ml ; 0.0395 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 14.6 mg/ml ; 0.0619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.34

Safety of [ 4097-22-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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