(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate hydrate

Introduction

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 5'-​phosphate monohydrate;Pyridoxal phosphate monohydrate;Pyridoxal 5-phosphate monohydrate	Chemical Name :	(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate hydrate

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 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) :	-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

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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