3-Methylsulfonylpropylamine Hydrochloride

Introduction

CAS No. :	157825-88-2	MDL No. :	MFCD09744144
Formula :	C4H12ClNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VJABSSGXEWXCLY-UHFFFAOYSA-N
M.W :	173.66	Pubchem ID :	21949285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.98
TPSA :	68.54 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	43.1 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	27.3 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	16.7 mg/ml ; 0.0959 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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