3-Amino-N,N-diethyl-4-methoxybenzenesulfonamide

Introduction

CAS No. :	97-35-8	MDL No. :	MFCD00009045
Formula :	C11H18N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	258.34	Pubchem ID :	-
Synonyms :		Chemical Name :	3-Amino-N,N-diethyl-4-methoxybenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.75
TPSA :	81.01 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.93 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.249 mg/ml ; 0.000963 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.249 mg/ml ; 0.000964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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

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