N-Benzyl-N-butyl-4-(N-phenylsulfamoyl)benzamide

Introduction

CAS No. :	2244678-29-1	MDL No. :	MFCD31697753
Formula :	C24H26N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNCIWNGCMAKKEO-UHFFFAOYSA-N
M.W :	422.54	Pubchem ID :	137796294
Synonyms :		Chemical Name :	N-Benzyl-N-butyl-4-(N-phenylsulfamoyl)benzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.36
TPSA :	74.86 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 :	Yes
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	4.65
Log Po/w (WLOGP) :	5.67
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00284 mg/ml ; 0.00000671 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.95
Solubility :	0.000476 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.6
Solubility :	0.00000106 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.81

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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