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[ CAS No. 7481-89-2 ] {[proInfo.proName]}

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Chemical Structure| 7481-89-2
Chemical Structure| 7481-89-2
Structure of 7481-89-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7481-89-2 ]

CAS No. :7481-89-2 MDL No. :MFCD00012188
Formula : C9H13N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WREGKURFCTUGRC-POYBYMJQSA-N
M.W : 211.22 Pubchem ID :24066
Synonyms :
NSC 6617; Ro-24227
Chemical Name :4-Amino-1-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Calculated chemistry of [ 7481-89-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.52
TPSA : 90.37 ?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) : -8.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : -1.3
Log Po/w (WLOGP) : -0.82
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : -0.47
Consensus Log Po/w : -0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.49
Solubility : 67.6 mg/ml ; 0.32 mol/l
Class : Very soluble
Log S (Ali) : -0.1
Solubility : 168.0 mg/ml ; 0.794 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.6
Solubility : 52.9 mg/ml ; 0.251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.25

Safety of [ 7481-89-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H351-H361 Packing Group:N/A
GHS Pictogram:
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