N-(3-(Aminomethyl)pyridin-2-yl)-N-methylmethanesulfonamide acetate

Introduction

CAS No. :	1073159-75-7	MDL No. :	MFCD29044904
Formula :	C10H17N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHSRGGRAWZGCDW-UHFFFAOYSA-N
M.W :	275.32	Pubchem ID :	67099950
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.58
TPSA :	121.97 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) :	-10.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-3.3
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	-0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.48
Solubility :	838.0 mg/ml ; 3.04 mol/l
Class :	Highly soluble
Log S (Ali) :	1.31
Solubility :	5650.0 mg/ml ; 20.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	2.12 mg/ml ; 0.00769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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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