PF 543 HCl

Introduction

CAS No. :	1706522-79-3	MDL No. :	MFCD28411614
Formula :	C27H32ClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNKWAZFYPZMDGJ-VQIWEWKSSA-N
M.W :	502.07	Pubchem ID :	121230770
Synonyms :	Sphingosine Kinase 1 Inhibitor II hydrochloride;PF-543 (hydrochloride);PF-543 hydrochloride	Chemical Name :	PF 543 HCl

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	141.79
TPSA :	75.22 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 :	Yes
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.99
Log Po/w (WLOGP) :	5.55
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	4.92
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.89
Solubility :	0.00064 mg/ml ; 0.00000128 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.31
Solubility :	0.000247 mg/ml ; 0.000000491 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.6
Solubility :	0.00000126 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.05

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