Allyltriphenylphosphonium bromide

Introduction

CAS No. :	1560-54-9	MDL No. :	MFCD00011808
Formula :	C21H20BrP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FWYKRJUVEOBFGH-UHFFFAOYSA-M
M.W :	383.26	Pubchem ID :	197740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.08
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.21
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	6.1
Log Po/w (SILICOS-IT) :	5.47
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.000916 mg/ml ; 0.00000239 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00353 mg/ml ; 0.00000922 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.38
Solubility :	0.00000159 mg/ml ; 0.0000000041 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.56

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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