1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone

Introduction

CAS No. :	2478-38-8	MDL No. :	MFCD00008748
Formula :	C10H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJOBTAOGJIWAGB-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	17198
Synonyms :	3',5'-Dimethoxy-4'-hydroxyacetophenone;Acetosyringenin	Chemical Name :	1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.64
TPSA :	55.76 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	9.66 mg/ml ; 0.0492 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	22.5 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.749 mg/ml ; 0.00382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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