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[ CAS No. 14999-52-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14999-52-1
Chemical Structure| 14999-52-1
Structure of 14999-52-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14999-52-1 ]

CAS No. :14999-52-1 MDL No. :MFCD00134874
Formula : C10H11N4Na2O7P Boiling Point : -
Linear Structure Formula :- InChI Key :VDPLPYMIJCLJEF-OJSHLMAWSA-L
M.W :376.17 Pubchem ID :135742136
Synonyms :

Calculated chemistry of [ 14999-52-1 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.78
TPSA : 175.26 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -11.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : -35.0
Log Po/w (XLOGP3) : -3.54
Log Po/w (WLOGP) : -0.57
Log Po/w (MLOGP) : -2.25
Log Po/w (SILICOS-IT) : -1.8
Consensus Log Po/w : -8.63

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.04
Solubility : 417.0 mg/ml ; 1.11 mol/l
Class : Highly soluble
Log S (Ali) : 0.44
Solubility : 1040.0 mg/ml ; 2.77 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.18
Solubility : 573.0 mg/ml ; 1.52 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.02

Safety of [ 14999-52-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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