S-(2-(6-(4-(3-(Dimethylamino)propoxy)phenylsulfonamido)pyridin-3-yl)-2-oxoethyl) ethanethioate

Introduction

CAS No. :	940943-37-3	MDL No. :	MFCD19690928
Formula :	C20H25N3O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXWBUKMWZKTHCV-UHFFFAOYSA-N
M.W :	451.56	Pubchem ID :	17754557
Synonyms :		Chemical Name :	S-(2-(6-(4-(3-(Dimethylamino)propoxy)phenylsulfonamido)pyridin-3-yl)-2-oxoethyl) ethanethioate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.57
TPSA :	139.35 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.13 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (Ali) :	-4.78
Solubility :	0.00747 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000249 mg/ml ; 0.000000552 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

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