5-(Benzyloxy)-2-(hydroxymethyl)pyridin-4(1H)-one

Introduction

CAS No. :	59281-14-0	MDL No. :	MFCD00100501
Formula :	C13H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWJLZADTSIIYBX-UHFFFAOYSA-N
M.W :	231.25	Pubchem ID :	2801564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.17
TPSA :	62.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.74 mg/ml ; 0.00751 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	3.38 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.00857 mg/ml ; 0.0000371 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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