N-(4-(2-((4-(Methylsulfonamido)phenethyl)amino)ethoxy)phenyl)methanesulfonamide

Introduction

CAS No. :	176447-94-2	MDL No. :	MFCD00871914
Formula :	C18H25N3O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JITIJIUDNAYXKK-UHFFFAOYSA-N
M.W :	427.54	Pubchem ID :	10455225
Synonyms :		Chemical Name :	N-(4-(2-((4-(Methylsulfonamido)phenethyl)amino)ethoxy)phenyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.18
TPSA :	130.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.5 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0874 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.95
Solubility :	0.0000479 mg/ml ; 0.000000112 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.56

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:

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