4-Amino-N-methylbenzenemethanesulfonamide

Introduction

CAS No. :	109903-35-7	MDL No. :	MFCD00671697
Formula :	C8H12N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIWNHTXCBHTWRV-UHFFFAOYSA-N
M.W :	200.26	Pubchem ID :	2778131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.39
TPSA :	80.57 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	9.73 mg/ml ; 0.0486 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	8.19 mg/ml ; 0.0409 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.309 mg/ml ; 0.00154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P310+P330-P302+P352-P305+P351+P338-P333+P313-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H317-H320	Packing Group:	Ⅲ
GHS Pictogram:

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