N-Benzylbenzenesulfonamide

Introduction

CAS No. :	837-18-3	MDL No. :	MFCD00092709
Formula :	C13H13NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GRTPAOVVVLZLDP-UHFFFAOYSA-N
M.W :	247.31	Pubchem ID :	95236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.82
TPSA :	54.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.183 mg/ml ; 0.000739 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.169 mg/ml ; 0.000682 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00124 mg/ml ; 0.000005 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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