N-(2-(5-Chloropyridin-2-yl)ethyl)-4-(((4-methoxyphenyl)sulfonamido)methyl)benzamide

Introduction

CAS No. :	1943733-16-1	MDL No. :	MFCD30532769
Formula :	C22H22ClN3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIHURSOREGLQBB-UHFFFAOYSA-N
M.W :	459.95	Pubchem ID :	121473004
Synonyms :		Chemical Name :	N-(2-(5-Chloropyridin-2-yl)ethyl)-4-(((4-methoxyphenyl)sulfonamido)methyl)benzamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.41
TPSA :	105.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0158 mg/ml ; 0.0000343 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00389 mg/ml ; 0.00000847 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.86
Solubility :	0.000000636 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.93

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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