(4-Bromobutyl)triphenylphosphonium bromide

Introduction

CAS No. :	7333-63-3	MDL No. :	MFCD00031636
Formula :	C22H23Br2P	Boiling Point :	-
Linear Structure Formula :	(C6H5)3PC4H8Br·Br	InChI Key :	BJDNCJGRAMGIRU-UHFFFAOYSA-M
M.W :	478.20	Pubchem ID :	2733851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.23
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) :	-4.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.57
Log Po/w (XLOGP3) :	7.07
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	6.7
Log Po/w (SILICOS-IT) :	6.39
Consensus Log Po/w :	4.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.33
Solubility :	0.0000224 mg/ml ; 0.0000000468 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.17
Solubility :	0.0000321 mg/ml ; 0.0000000671 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.94
Solubility :	0.000000055 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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