2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)benzoic acid hydrochloride

Introduction

CAS No. :	1998216-49-1	MDL No. :	N/A
Formula :	C15H23ClN2O5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LNZZWMWDXFIRDL-UHFFFAOYSA-N
M.W :	378.87	Pubchem ID :	122172543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.3
TPSA :	95.53 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	6.82 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	25.4 mg/ml ; 0.0671 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.646 mg/ml ; 0.00171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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