855267-50-4 3-(Methylsulfonyl)benzylamine Hydrochloride

Introduction

CAS No. :	855267-50-4	MDL No. :	MFCD09064909
Formula :	C8H12ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIWJGYTVYJXGTA-UHFFFAOYSA-N
M.W :	221.70	Pubchem ID :	44717142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.17
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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	5.73 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	12.2 mg/ml ; 0.0549 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.389 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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