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[ CAS No. 59-14-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59-14-3
Chemical Structure| 59-14-3
Structure of 59-14-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 59-14-3 ]

CAS No. :59-14-3 MDL No. :MFCD00006529
Formula : C9H11BrN2O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WOVKYSAHUYNSMH-RRKCRQDMSA-N
M.W : 307.10 Pubchem ID :6035
Synonyms :
BUdR; BRDU; 5-BrdU
Chemical Name :5-Bromo-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Calculated chemistry of [ 59-14-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 60.81
TPSA : 104.55 ?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) : -8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : -0.29
Log Po/w (WLOGP) : -1.38
Log Po/w (MLOGP) : -1.14
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : -0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 6.26 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 11.0 mg/ml ; 0.0358 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.89
Solubility : 39.3 mg/ml ; 0.128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.57

Safety of [ 59-14-3 ]

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