(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2-(((2S,3R,4S,5R)-3,4-dihy

Introduction

CAS No. :	53797-35-6	MDL No. :	MFCD23380549
Formula :	C17H36N4O14S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	552.55	Pubchem ID :	-
Synonyms :	Vistamycin sulfate	Chemical Name :	(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-(((1R,2R,3S,4R,6S)-4,6-diamino-2-(((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-3-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4-diol xsulfate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	18.0
Num. H-bond donors :	12.0
Molar Refractivity :	113.85
TPSA :	345.36 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) :	-16.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	-9.99
Log Po/w (WLOGP) :	-6.22
Log Po/w (MLOGP) :	-6.47
Log Po/w (SILICOS-IT) :	-6.57
Consensus Log Po/w :	-5.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	3.42
Solubility :	1470000.0 mg/ml ; 2650.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.56
Solubility :	2020000.0 mg/ml ; 3650.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	4.42
Solubility :	14700000.0 mg/ml ; 26600.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.59

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P280-P308+P313	UN#:	2811
Hazard Statements:	H312-H332-H360	Packing Group:	Ⅲ
GHS Pictogram:

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