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[ CAS No. 3094-09-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3094-09-5
Chemical Structure| 3094-09-5
Structure of 3094-09-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3094-09-5 ]

CAS No. :3094-09-5 MDL No. :MFCD00866530
Formula : C9H11FN2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 246.19 Pubchem ID :-
Synonyms :
5'-DFUR;5-Fluoro-5'-deoxyuridine;5'-Deoxy-5-fluorouridine.;doxyfluridine;Flutron;Furtulon;5-DFUR;AMC 0101;Ro 21-9738

Calculated chemistry of [ 3094-09-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.07
TPSA : 104.55 Ų

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) : -9.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : -1.89
Log Po/w (WLOGP) : -1.59
Log Po/w (MLOGP) : -1.44
Log Po/w (SILICOS-IT) : -0.36
Consensus Log Po/w : -0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.37
Solubility : 105.0 mg/ml ; 0.426 mol/l
Class : Very soluble
Log S (Ali) : 0.21
Solubility : 403.0 mg/ml ; 1.64 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.09
Solubility : 199.0 mg/ml ; 0.809 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.81

Safety of [ 3094-09-5 ]

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