4-((4-(tert-Butyl)phenylsulfonamido)methyl)-N-(pyridin-3-yl)benzamide

Introduction

CAS No. :	724741-75-7	MDL No. :	MFCD04153828
Formula :	C23H25N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGQPRVWTFNBUHA-UHFFFAOYSA-N
M.W :	423.53	Pubchem ID :	984333
Synonyms :		Chemical Name :	4-((4-(tert-Butyl)phenylsulfonamido)methyl)-N-(pyridin-3-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.1
TPSA :	96.54 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.79
Solubility :	0.00689 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.54
Solubility :	0.00121 mg/ml ; 0.00000287 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.55
Solubility :	0.00000119 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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