4-(Aminomethyl)benzenesulfonamide hydrochloride

Introduction

CAS No. :	138-37-4	MDL No. :	MFCD00013005
Formula :	C7H11ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIACJRVYIPXFKS-UHFFFAOYSA-N
M.W :	222.69	Pubchem ID :	67313
Synonyms :	Mafenide hydrochloride;4-Aminomethylbenzenesulfonamide hydrochloride	Chemical Name :	4-(Aminomethyl)benzenesulfonamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.07
TPSA :	94.56 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	7.05 mg/ml ; 0.0317 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	4.97 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.18 mg/ml ; 0.00977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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