Bz-Arg-PNA.HCl

Introduction

CAS No. :	21653-40-7	MDL No. :	MFCD00063682
Formula :	C19H23ClN6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEOKFPFLXFNAON-NTISSMGPSA-N
M.W :	434.88	Pubchem ID :	16219022
Synonyms :		Chemical Name :	Bz-Arg-PNA.HCl

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	117.39
TPSA :	165.92 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.139 mg/ml ; 0.000319 mol/l
Class :	Soluble
Log S (Ali) :	-5.43
Solubility :	0.00161 mg/ml ; 0.00000369 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.00235 mg/ml ; 0.00000541 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.19

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