N-(4-((4-Aminophenyl)thio)phenyl)-4-(4-methoxyphenylsulfonamido)butanamide

Introduction

CAS No. :	791835-21-7	MDL No. :	MFCD07784498
Formula :	C23H25N3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCFUJBSKPDPGKO-UHFFFAOYSA-N
M.W :	471.59	Pubchem ID :	11547341
Synonyms :		Chemical Name :	N-(4-((4-Aminophenyl)thio)phenyl)-4-(4-methoxyphenylsulfonamido)butanamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	127.25
TPSA :	144.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.0118 mg/ml ; 0.000025 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.12
Solubility :	0.000359 mg/ml ; 0.000000762 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.36
Solubility :	0.00000208 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.09

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