2-(1H-Indol-5-yl)-N-methylethanesulfonamide

Introduction

CAS No. :	98623-50-8	MDL No. :	MFCD08458722
Formula :	C11H14N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPXMUBLAPJLGNE-UHFFFAOYSA-N
M.W :	238.31	Pubchem ID :	13475765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.64
TPSA :	70.34 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.04 mg/ml ; 0.00438 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.768 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00819 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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