(Methoxymethyl)triphenylphosphonium chloride

Introduction

CAS No. :	4009-98-7	MDL No. :	MFCD00011800
Formula :	C20H20ClOP	Boiling Point :	-
Linear Structure Formula :	[(C6H5)3PCH2OCH3]Cl	InChI Key :	SJFNDMHZXCUXSA-UHFFFAOYSA-M
M.W :	342.80	Pubchem ID :	2723798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.76
TPSA :	22.82 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) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.17
Log Po/w (XLOGP3) :	5.37
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	4.78
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.6
Solubility :	0.000866 mg/ml ; 0.00000253 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000855 mg/ml ; 0.0000025 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.06
Solubility :	0.00000297 mg/ml ; 0.0000000086 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P337+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine