1779-49-3|Methyltriphenylphosphonium bromide

Introduction

CAS No. :	1779-49-3	MDL No. :	MFCD00011804
Formula :	C19H18BrP	Boiling Point :	-
Linear Structure Formula :	CH3(C6H5)3PBr	InChI Key :	LSEFCHWGJNHZNT-UHFFFAOYSA-M
M.W :	357.22	Pubchem ID :	74505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.94
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.74
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	5.74
Log Po/w (SILICOS-IT) :	4.74
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00204 mg/ml ; 0.0000057 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0152 mg/ml ; 0.0000425 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.0000042 mg/ml ; 0.0000000117 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.5

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P301+P310-P304+P340-P312-P330-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H411	Packing Group:	Ⅲ
GHS Pictogram:

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