4-(m-Tolylamino)pyridine-3-sulfonamide

Introduction

CAS No. :	72811-73-5	MDL No. :	MFCD00661332
Formula :	C12H13N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXPCUGWAKUIOOF-UHFFFAOYSA-N
M.W :	263.32	Pubchem ID :	819349
Synonyms :		Chemical Name :	4-(m-Tolylamino)pyridine-3-sulfonamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.74
TPSA :	93.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.298 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0925 mg/ml ; 0.000351 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00742 mg/ml ; 0.0000282 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine