1-(4-Hydroxy-3-methoxyphenyl)ethanone

Introduction

CAS No. :	498-02-2	MDL No. :	MFCD00008747
Formula :	C9H10O3	Boiling Point :	-
Linear Structure Formula :	(H3CO)(HO)C6H3COCH3	InChI Key :	DFYRUELUNQRZTB-UHFFFAOYSA-N
M.W :	166.17	Pubchem ID :	2214
Synonyms :	Acetovanillone;Acetoguaiacone;NSC 209524;NSC 2146	Chemical Name :	1-(4-Hydroxy-3-methoxyphenyl)ethanone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.15
TPSA :	46.53 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	6.18 mg/ml ; 0.0372 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	14.6 mg/ml ; 0.0876 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.876 mg/ml ; 0.00527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

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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