69240-56-8 4-(4-Bromophenoxy)benzaldehyde

Introduction

CAS No. :	69240-56-8	MDL No. :	MFCD08276811
Formula :	C13H9BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WMDDJOBNAOVSLP-UHFFFAOYSA-N
M.W :	277.11	Pubchem ID :	10636240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.05
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0182 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.84
Solubility :	0.0401 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.000974 mg/ml ; 0.00000352 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P272-P273-P280-P302+P352-P305+P351+P338+P310-P312-P333+P313-P362+P364-P501	UN#:	3077
Hazard Statements:	H303-H317-H318-H401	Packing Group:	Ⅲ
GHS Pictogram:

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