Lithium 9-(((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-y

Introduction

CAS No. :	73346-79-9	MDL No. :	MFCD11977847
Formula :	C26H43LiO9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFIKMPRBSORKQP-JATHGWPISA-M
M.W :	506.56	Pubchem ID :	71311795
Synonyms :		Chemical Name :	Lithium 9-(((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)nonanoate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	17
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	129.16
TPSA :	148.88 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.64
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0878 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (Ali) :	-5.81
Solubility :	0.000782 mg/ml ; 0.00000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	1.7 mg/ml ; 0.00337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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