N-Tosylbenzamide

Introduction

CAS No. :	6971-74-0	MDL No. :	MFCD00431862
Formula :	C14H13NO3S	Boiling Point :	-
Linear Structure Formula :	C7H7SO2NHCOC6H5	InChI Key :	SGJFNRQZMRIAJP-UHFFFAOYSA-N
M.W :	275.32	Pubchem ID :	81439
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.21
TPSA :	71.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0806 mg/ml ; 0.000293 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.028 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00164 mg/ml ; 0.00000594 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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

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