50889-29-7|(5-Carboxypentyl)triphenylphosphonium bromide

Introduction

CAS No. :	50889-29-7	MDL No. :	MFCD00055556
Formula :	C24H26BrO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUWYRPZTZSWLCY-UHFFFAOYSA-N
M.W :	457.34	Pubchem ID :	2779280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.75
TPSA :	50.89 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) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.16
Log Po/w (XLOGP3) :	6.16
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	5.54
Log Po/w (SILICOS-IT) :	5.56
Consensus Log Po/w :	3.55

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.000167 mg/ml ; 0.000000365 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.01
Solubility :	0.0000445 mg/ml ; 0.0000000972 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.88
Solubility :	0.000000599 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.58

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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