3-Hydroxy-2-(2-methoxyphenoxy)-1-(4-methoxyphenyl)propan-1-one

Introduction

CAS No. :	92409-23-9	MDL No. :	MFCD28399425
Formula :	C17H18O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UDHUCQIIVVUAAA-UHFFFAOYSA-N
M.W :	302.32	Pubchem ID :	86256697
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.6
TPSA :	64.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.154 mg/ml ; 0.000508 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0735 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00569 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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