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[ CAS No. 41468-25-1 ] {[proInfo.proName]}

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Chemical Structure| 41468-25-1
Chemical Structure| 41468-25-1
Structure of 41468-25-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 41468-25-1 ]

CAS No. :41468-25-1 MDL No. :MFCD00149414
Formula : C8H12NO7P Boiling Point : -
Linear Structure Formula :- InChI Key :CEEQUQSGVRRXQI-UHFFFAOYSA-N
M.W : 265.16 Pubchem ID :38882
Synonyms :
Pyridoxal phosphate monohydrate
Chemical Name :(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate hydrate

Calculated chemistry of [ 41468-25-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 8.0
Num. H-bond donors : 4.0
Molar Refractivity : 56.7
TPSA : 135.99 ?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) : -9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.01
Log Po/w (XLOGP3) : -1.54
Log Po/w (WLOGP) : 0.3
Log Po/w (MLOGP) : -2.69
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : -0.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.51
Solubility : 81.8 mg/ml ; 0.308 mol/l
Class : Very soluble
Log S (Ali) : -0.81
Solubility : 41.2 mg/ml ; 0.155 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.81
Solubility : 41.5 mg/ml ; 0.157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.53

Safety of [ 41468-25-1 ]

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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