(Cyanomethyl)triphenylphosphonium bromide

Introduction

CAS No. :	15898-47-2	MDL No. :	MFCD00031671
Formula :	C20H17BrNP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBGFELJINDMTMH-UHFFFAOYSA-M
M.W :	382.23	Pubchem ID :	11811037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.5
TPSA :	37.38 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) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.34
Log Po/w (XLOGP3) :	5.38
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	4.6
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.91
Solubility :	0.000466 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000461 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.02
Solubility :	0.00000362 mg/ml ; 0.0000000095 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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