2'-Methoxy-6'-(4-methoxybenzyloxy)acetophenone

Introduction

CAS No. :	1234015-61-2	MDL No. :	MFCD21648248
Formula :	C17H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSNLDCUXHLFIRF-UHFFFAOYSA-N
M.W :	286.32	Pubchem ID :	56973356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.6
TPSA :	44.76 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0829 mg/ml ; 0.000289 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0695 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.65
Solubility :	0.000647 mg/ml ; 0.00000226 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

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

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