Triphenyl(propyl)phosphonium bromide

Introduction

CAS No. :	6228-47-3	MDL No. :	MFCD00011843
Formula :	C21H22BrP	Boiling Point :	-
Linear Structure Formula :	(C3H7)(C6H5)3PBr	InChI Key :	XMQSELBBYSAURN-UHFFFAOYSA-M
M.W :	385.28	Pubchem ID :	80374
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.55
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.0
Log Po/w (XLOGP3) :	5.27
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	6.17
Log Po/w (SILICOS-IT) :	5.48
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.8
Solubility :	0.000614 mg/ml ; 0.00000159 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.31
Solubility :	0.00191 mg/ml ; 0.00000495 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.73
Solubility :	0.000000721 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.77

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

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