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

Introduction

CAS No. :	4696-76-8	MDL No. :	MFCD01683541
Formula :	C18H37N5O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SKKLOUVUUNMCJE-FQSMHNGLSA-N
M.W :	483.51	Pubchem ID :	439318
Synonyms :	Kanamycin B;Kanendomycin;NK-1006;Nebramycin V	Chemical Name :	(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-(((1R,2S,3S,4R,6S)-4,6-diamino-3-(((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)tetrahydro-2H-pyran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	15.0
Num. H-bond donors :	11.0
Molar Refractivity :	107.15
TPSA :	288.4 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) :	-14.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	-7.2
Log Po/w (WLOGP) :	-7.32
Log Po/w (MLOGP) :	-5.83
Log Po/w (SILICOS-IT) :	-7.46
Consensus Log Po/w :	-5.38

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	2.09
Solubility :	60100.0 mg/ml ; 124.0 mol/l
Class :	Highly soluble
Log S (Ali) :	1.86
Solubility :	35300.0 mg/ml ; 73.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	4.77
Solubility :	28200000.0 mg/ml ; 58300.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.5

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P260-P270-P272-P280-P285-P301+P312-P302+P352-P304+P341-P308+P313-P342+P311-P363-P403-P501	UN#:	N/A
Hazard Statements:	H303-H317-H334-H360	Packing Group:	N/A
GHS Pictogram:

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