Cyclopropylmethanesulfonamide

Introduction

CAS No. :	445305-93-1	MDL No. :	MFCD11847580
Formula :	C4H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTPINKYWKTZDBU-UHFFFAOYSA-N
M.W :	135.18	Pubchem ID :	22149151
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	30.9
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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	62.0 mg/ml ; 0.459 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	30.4 mg/ml ; 0.225 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	51.5 mg/ml ; 0.381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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

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