(2-Ethoxy-2-oxoethyl)triphenylphosphonium bromide

Introduction

CAS No. :	1530-45-6	MDL No. :	MFCD00011835
Formula :	C22H22BrO2P	Boiling Point :	-
Linear Structure Formula :	[(C6H5)3PCH2CO2C2H5]Br	InChI Key :	VJVZPTPOYCJFNI-UHFFFAOYSA-M
M.W :	429.29	Pubchem ID :	73731
Synonyms :		Chemical Name :	(2-Ethoxy-2-oxoethyl)triphenylphosphonium bromide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.65
TPSA :	39.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.48
Log Po/w (XLOGP3) :	5.88
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	5.13
Log Po/w (SILICOS-IT) :	4.92
Consensus Log Po/w :	3.0

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.26
Solubility :	0.000238 mg/ml ; 0.000000554 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.49
Solubility :	0.000139 mg/ml ; 0.000000323 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.39
Solubility :	0.00000174 mg/ml ; 0.0000000041 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.73

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

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