(Hydroxymethyl)triphenylphosphonium chloride

Introduction

CAS No. :	5293-83-4	MDL No. :	MFCD00031688
Formula :	C19H18ClOP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTXFLDLWTNQCAL-UHFFFAOYSA-M
M.W :	328.77	Pubchem ID :	3083895
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.03
TPSA :	33.82 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.65
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.0104 mg/ml ; 0.0000316 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.02
Solubility :	0.0316 mg/ml ; 0.000096 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.37
Solubility :	0.0000141 mg/ml ; 0.000000043 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.49

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:

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