N,N-Dimethylethenesulfonamide

Introduction

CAS No. :	7700-07-4	MDL No. :	MFCD08272173
Formula :	C4H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYRRJFSXEOEOOA-UHFFFAOYSA-N
M.W :	135.18	Pubchem ID :	19037148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.73
TPSA :	45.76 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	38.4 mg/ml ; 0.284 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	41.6 mg/ml ; 0.307 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	63.2 mg/ml ; 0.468 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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