3-Amino-N,N-dimethylbenzenesulfonamide

Introduction

CAS No. :	6274-18-6	MDL No. :	MFCD00602451
Formula :	C8H12N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APIVVDFBBPFBDZ-UHFFFAOYSA-N
M.W :	200.26	Pubchem ID :	235520
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.64
TPSA :	71.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	7.66 mg/ml ; 0.0383 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	10.9 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.67 mg/ml ; 0.00834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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