1530-32-1|Ethyltriphenylphosphonium bromide

Introduction

CAS No. :	1530-32-1	MDL No. :	MFCD00011838
Formula :	C20H20BrP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHYNXXDQQHTCHJ-UHFFFAOYSA-M
M.W :	371.25	Pubchem ID :	73727
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.75
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.6
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	5.96
Log Po/w (SILICOS-IT) :	5.11
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00126 mg/ml ; 0.00000339 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.00652 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.33
Solubility :	0.00000174 mg/ml ; 0.0000000047 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.6

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P270-P264-P280-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P302+P352+P312-P405	UN#:	2811
Hazard Statements:	H301-H312-H315-H319-H411	Packing Group:	Ⅲ
GHS Pictogram:

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