(4-Carboxybutyl)triphenylphosphonium bromide

Introduction

CAS No. :	17814-85-6	MDL No. :	MFCD00011906
Formula :	C23H24BrO2P	Boiling Point :	-
Linear Structure Formula :	[(C6H5)3P(CH2)4COOH]Br	InChI Key :	MLOSJPZSZWUDSK-UHFFFAOYSA-N
M.W :	443.31	Pubchem ID :	161236
Synonyms :		Chemical Name :	(4-Carboxybutyl)triphenylphosphonium bromide

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 :	1.0
Molar Refractivity :	120.94
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) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.44
Log Po/w (XLOGP3) :	5.81
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	5.34
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.21
Solubility :	0.000271 mg/ml ; 0.000000611 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.65
Solubility :	0.0000995 mg/ml ; 0.000000224 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.49
Solubility :	0.00000144 mg/ml ; 0.0000000032 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.45

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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