104458-24-4|2-(Methylsulfonyl)ethanamine hydrochloride

Introduction

CAS No. :	104458-24-4	MDL No. :	MFCD03840162
Formula :	C3H10ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMYYUKGKCJKCBI-UHFFFAOYSA-N
M.W :	159.64	Pubchem ID :	17749886
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 :	35.17
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) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-0.19

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 :	70.1 mg/ml ; 0.439 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	59.3 mg/ml ; 0.371 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	40.3 mg/ml ; 0.252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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