4-(4-Hydroxy-3-methoxyphenyl)-2-butanone

Introduction

CAS No. :	122-48-5	MDL No. :	MFCD00048232
Formula :	C11H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJYLAHXKWMRDGS-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	31211
Synonyms :	Vanillylacetone;Gingerone;AI3-31837;NSC 15335	Chemical Name :	4-(4-Hydroxy-3-methoxyphenyl)-2-butanone

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.54
TPSA :	46.53 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.1 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	4.06 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.155 mg/ml ; 0.000796 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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