Propane-1-sulfonamide

Introduction

CAS No. :	24243-71-8	MDL No. :	MFCD03550611
Formula :	C3H9NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DROIHSMGGKKIJT-UHFFFAOYSA-N
M.W :	123.17	Pubchem ID :	3401849
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.21
TPSA :	68.54 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	54.0 mg/ml ; 0.438 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	19.4 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	31.1 mg/ml ; 0.252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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