(4-Chlorobenzyl)triphenylphosphonium chloride

Introduction

CAS No. :	1530-39-8	MDL No. :	MFCD00041533
Formula :	C25H21Cl2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAHOAHBOOHXRDY-UHFFFAOYSA-M
M.W :	423.31	Pubchem ID :	2733546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.36
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.62
Log Po/w (XLOGP3) :	7.55
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	7.16
Log Po/w (SILICOS-IT) :	6.79
Consensus Log Po/w :	4.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.53
Solubility :	0.0000126 mg/ml ; 0.0000000298 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.67
Solubility :	0.00000902 mg/ml ; 0.0000000213 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.01
Solubility :	0.0000000041 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.35

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

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