1-(3,5-Dimethoxyphenyl)ethanone

Introduction

CAS No. :	39151-19-4	MDL No. :	MFCD00008739
Formula :	C10H12O3	Boiling Point :	-
Linear Structure Formula :	(H3CO)2C6H3C(O)CH3	InChI Key :	YJKHOUIVWKQRSL-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	95997
Synonyms :		Chemical Name :	1-(3,5-Dimethoxyphenyl)ethanone

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.62
TPSA :	35.53 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.51 mg/ml ; 0.00837 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	2.24 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.186 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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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