Benzyltriphenylphosphonium bromide

Introduction

CAS No. :	1449-46-3	MDL No. :	MFCD00031707
Formula :	C25H22BrP	Boiling Point :	-
Linear Structure Formula :	C6H5CH2(C6H5)3PBr	InChI Key :	WTEPWWCRWNCUNA-UHFFFAOYSA-M
M.W :	433.32	Pubchem ID :	2734970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.43
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.95
Log Po/w (XLOGP3) :	7.09
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	6.79
Log Po/w (SILICOS-IT) :	6.16
Consensus Log Po/w :	4.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.32
Solubility :	0.0000207 mg/ml ; 0.0000000477 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.19
Solubility :	0.0000277 mg/ml ; 0.000000064 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.42
Solubility :	0.0000000163 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.52

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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