(2-(tert-Butoxy)-2-oxoethyl)triphenylphosphonium bromide

Introduction

CAS No. :	59159-39-6	MDL No. :	MFCD00075527
Formula :	C24H26BrO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGLFRTJDWWKIAK-UHFFFAOYSA-M
M.W :	457.34	Pubchem ID :	2733853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	125.3
TPSA :	39.89 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) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.71
Log Po/w (XLOGP3) :	6.5
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	5.54
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.78
Solubility :	0.0000752 mg/ml ; 0.000000164 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.13
Solubility :	0.0000336 mg/ml ; 0.0000000735 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.79
Solubility :	0.000000743 mg/ml ; 0.0000000016 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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