(2R,3R,4R,5R)-2-(((1S,2S,3R,4S,6R)-4-Amino-3-(((2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-

Introduction

CAS No. :	56391-57-2	MDL No. :	MFCD01311715
Formula :	C42H92N10O34S5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	1441.55	Pubchem ID :	-
Synonyms :	SCH-20569 sulfate;Netilimicin (sulfate);Sch-20569;Netilmicin Sulfate, Netilmicin-Sulfate;Netilyn;Netillin	Chemical Name :	(2R,3R,4R,5R)-2-(((1S,2S,3R,4S,6R)-4-Amino-3-(((2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl)oxy)-6-(ethylamino)-2-hydroxycyclohexyl)oxy)-5-methyl-4-(methylamino)tetrahydro-2H-pyran-3,5-diol sulfate(2:5)

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	16.0
Num. H-bond donors :	10.0
Molar Refractivity :	132.06
TPSA :	282.71 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) :	-15.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-7.85
Log Po/w (WLOGP) :	-2.77
Log Po/w (MLOGP) :	-4.2
Log Po/w (SILICOS-IT) :	-3.41
Consensus Log Po/w :	-3.39

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	2.08
Solubility :	68500.0 mg/ml ; 119.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.66
Solubility :	261000.0 mg/ml ; 455.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.16
Solubility :	825.0 mg/ml ; 1.44 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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