(2-Bromoethyl)triphenylphosphonium bromide

Introduction

CAS No. :	7301-93-1	MDL No. :	MFCD04039352
Formula :	C20H19Br2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHLVWYZWQPNQDQ-UHFFFAOYSA-M
M.W :	450.15	Pubchem ID :	22210408
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.62
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.99
Log Po/w (XLOGP3) :	6.35
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	6.28
Log Po/w (SILICOS-IT) :	5.63
Consensus Log Po/w :	3.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.88
Solubility :	0.0000593 mg/ml ; 0.000000132 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.43
Solubility :	0.000169 mg/ml ; 0.000000375 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.15
Solubility :	0.000000317 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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