2-Methoxy-5-(2-oxopropyl)benzenesulfonamide

Introduction

CAS No. :	116091-63-5	MDL No. :	MFCD07782136
Formula :	C10H13NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQQJFLHZXQRKKJ-UHFFFAOYSA-N
M.W :	243.28	Pubchem ID :	14179759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.71
TPSA :	94.84 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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	9.42 mg/ml ; 0.0387 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	5.76 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.352 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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