4-(Hydroxyamino)-N-(2-(naphthalen-2-yloxy)ethyl)-N-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth

Introduction

CAS No. :	188480-51-5	MDL No. :	MFCD28100707
Formula :	C24H28N2O9S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVPUAIYIBNDBLI-GNADVCDUSA-N
M.W :	520.55	Pubchem ID :	16082414
Synonyms :		Chemical Name :	4-(Hydroxyamino)-N-(2-(naphthalen-2-yloxy)ethyl)-N-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	128.45
TPSA :	177.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-1.11
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.116 mg/ml ; 0.000222 mol/l
Class :	Soluble
Log S (Ali) :	-4.68
Solubility :	0.0109 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0911 mg/ml ; 0.000175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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