(2S,4R)-N-((1R,2R)-2-Hydroxy-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-

Introduction

CAS No. :	7179-49-9	MDL No. :	MFCD00167245
Formula :	C18H37ClN2O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	461.01	Pubchem ID :	-
Synonyms :	Lincomycin Hydrochloride Monohydrate	Chemical Name :	(2S,4R)-N-((1R,2R)-2-Hydroxy-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	117.56
TPSA :	157.02 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) :	-8.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-1.63
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	-0.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	1.44 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.184 mg/ml ; 0.000399 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.02
Solubility :	436.0 mg/ml ; 0.946 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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