4-(4-Bromophenethoxy)benzaldehyde

Introduction

CAS No. :	955931-76-7	MDL No. :	MFCD16462728
Formula :	C15H13BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZFUWNCIHGSEFG-UHFFFAOYSA-N
M.W :	305.17	Pubchem ID :	57787937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.32
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) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	4.6
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0117 mg/ml ; 0.0000384 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.25
Solubility :	0.017 mg/ml ; 0.0000557 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000171 mg/ml ; 0.00000056 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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