4-(Aminomethyl)benzenesulfonamide acetate

Introduction

CAS No. :	13009-99-9	MDL No. :	MFCD00072089
Formula :	C9H14N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UILOTUUZKGTYFQ-UHFFFAOYSA-N
M.W :	246.28	Pubchem ID :	25590
Synonyms :		Chemical Name :	4-(Aminomethyl)benzenesulfonamide acetate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.61
TPSA :	131.86 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) :	-10.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	-3.18
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	-0.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.49
Solubility :	763.0 mg/ml ; 3.1 mol/l
Class :	Highly soluble
Log S (Ali) :	0.98
Solubility :	2350.0 mg/ml ; 9.54 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.41 mg/ml ; 0.00977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	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