(3-Ethoxy-3-oxopropyl)triphenylphosphonium bromide

Introduction

CAS No. :	42843-94-7	MDL No. :	MFCD03701355
Formula :	C23H24BrO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANKBQEBRESYXDT-UHFFFAOYSA-M
M.W :	443.31	Pubchem ID :	2773637
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.45
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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.93
Log Po/w (XLOGP3) :	5.78
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	5.34
Log Po/w (SILICOS-IT) :	5.31
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000283 mg/ml ; 0.000000638 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.39
Solubility :	0.000182 mg/ml ; 0.00000041 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.79
Solubility :	0.000000726 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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