4-((4-Chlorobenzyl)oxy)benzaldehyde

Introduction

CAS No. :	59067-46-8	MDL No. :	MFCD00850629
Formula :	C14H11ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYEQERPOWVBIQS-UHFFFAOYSA-N
M.W :	246.69	Pubchem ID :	580647
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.82
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0373 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0476 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000578 mg/ml ; 0.00000234 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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