((1,3-Dioxolan-2-yl)methyl)triphenylphosphonium bromide

Introduction

CAS No. :	52509-14-5	MDL No. :	MFCD00011966
Formula :	C22H22BrO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRHRVQQUICVJDG-UHFFFAOYSA-M
M.W :	429.29	Pubchem ID :	2724194
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.42
TPSA :	32.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.09
Log Po/w (XLOGP3) :	5.24
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	4.74
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000444 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000935 mg/ml ; 0.00000218 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.99
Solubility :	0.00000438 mg/ml ; 0.0000000102 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	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