Tetraphenylphosphonium bromide

Introduction

CAS No. :	2751-90-8	MDL No. :	MFCD00011915
Formula :	C24H20BrP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BRKFQVAOMSWFDU-UHFFFAOYSA-M
M.W :	419.29	Pubchem ID :	2724163
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.15
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) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.99
Log Po/w (XLOGP3) :	5.93
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	6.58
Log Po/w (SILICOS-IT) :	5.79
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.59
Solubility :	0.000107 mg/ml ; 0.000000254 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.99
Solubility :	0.000429 mg/ml ; 0.00000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.03
Solubility :	0.0000000392 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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