(Bromomethyl)triphenylphosphonium bromide

Introduction

CAS No. :	1034-49-7	MDL No. :	MFCD00011864
Formula :	C19H17Br2P	Boiling Point :	-
Linear Structure Formula :	[BrCH2P(C6H5)3]Br	InChI Key :	YFTMLUSIDVFTKU-UHFFFAOYSA-M
M.W :	436.12	Pubchem ID :	2733422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.81
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.34
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	6.07
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.18
Solubility :	0.000288 mg/ml ; 0.00000066 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.26
Solubility :	0.00238 mg/ml ; 0.00000545 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.76
Solubility :	0.000000761 mg/ml ; 0.0000000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.69

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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