Butyltriphenylphosphonium bromide

Introduction

CAS No. :	1779-51-7	MDL No. :	MFCD00011855
Formula :	C22H24BrP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKWKJIWDLVYZIY-UHFFFAOYSA-M
M.W :	399.30	Pubchem ID :	159628
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.36
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) :	-3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.79
Log Po/w (XLOGP3) :	6.85
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	6.39
Log Po/w (SILICOS-IT) :	5.86
Consensus Log Po/w :	4.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.79
Solubility :	0.0000647 mg/ml ; 0.000000162 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000453 mg/ml ; 0.000000114 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.12
Solubility :	0.000000299 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.89

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine