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[ CAS No. 428518-31-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 428518-31-4
Chemical Structure| 428518-31-4
Chemical Structure| 428518-31-4
Structure of 428518-31-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 428518-31-4 ]

CAS No. :428518-31-4 MDL No. :MFCD13194686
Formula : C6H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :FJRTVLWHONLTLA-BYPYZUCNSA-N
M.W : 143.14 Pubchem ID :40787012
Synonyms :

Calculated chemistry of [ 428518-31-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.04
TPSA : 55.4 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) : -7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : -0.89
Log Po/w (WLOGP) : -1.09
Log Po/w (MLOGP) : -0.55
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : -0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.03
Solubility : 132.0 mg/ml ; 0.923 mol/l
Class : Very soluble
Log S (Ali) : 0.21
Solubility : 232.0 mg/ml ; 1.62 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.75
Solubility : 25.4 mg/ml ; 0.177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 428518-31-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P302+P352-P333+P313-P321-P261-P272-P280-P363-P501 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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