(2-Carboxyethyl)triphenylphosphonium bromide

Introduction

CAS No. :	51114-94-4	MDL No. :	MFCD00031698
Formula :	C21H20BrO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVKRDNIULHRLCO-UHFFFAOYSA-N
M.W :	415.26	Pubchem ID :	2733850
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.32
TPSA :	50.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.01
Log Po/w (XLOGP3) :	5.09
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	4.91
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.76
Solubility :	0.000725 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.000521 mg/ml ; 0.00000125 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.7
Solubility :	0.00000832 mg/ml ; 0.00000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
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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