4-(Hydroxymethyl)-2-methoxyphenol

Introduction

CAS No. :	498-00-0	MDL No. :	MFCD00004659
Formula :	C8H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZENOXNGFMSCLLL-UHFFFAOYSA-N
M.W :	154.16	Pubchem ID :	62348
Synonyms :	p-(Hydroxymethyl)guaiacol;Vanillin alcohol;4-Hydroxy-3-methoxybenzenemethanol;3-Methoxy-4-hydroxybenzyl alcohol;Vanillic alcohol;4-Hydroxy-3-methoxybenzyl alcohol	Chemical Name :	4-(Hydroxymethyl)-2-methoxyphenol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.08
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	13.6 mg/ml ; 0.0881 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	41.1 mg/ml ; 0.267 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.65 mg/ml ; 0.0172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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

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