4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate)

Introduction

CAS No. :	140-64-7	MDL No. :	MFCD00079213
Formula :	C23H36N4O10S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBVNFKZSMZGRAD-UHFFFAOYSA-N
M.W :	592.68	Pubchem ID :	8813
Synonyms :	MP-601205 isethionate	Chemical Name :	4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate)

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	14
Num. H-bond acceptors :	12.0
Num. H-bond donors :	8.0
Molar Refractivity :	147.55
TPSA :	284.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	1.51

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	2.09 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (Ali) :	-4.92
Solubility :	0.00718 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000828 mg/ml ; 0.0000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-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