(2E,4E,6E,8E)-10-(((3R,4S,5S,6R)-5-methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)

Introduction

CAS No. :	23110-15-8	MDL No. :	MFCD03990453
Formula :	C26H34O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	458.54	Pubchem ID :	-
Synonyms :	Amebacilin;NSC9168;Fumidil.;Fugillin;Fumagillin, trade name: Fumagilina;Fumidil B	Chemical Name :	(2E,4E,6E,8E)-10-(((3R,4S,5S,6R)-5-methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro[2.5]octan-6-yl)oxy)-10-oxodeca-2,4,6,8-tetraenoic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.54
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	124.77
TPSA :	97.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.06
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	5.14
Consensus Log Po/w :	3.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0162 mg/ml ; 0.0000353 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.72
Solubility :	0.000881 mg/ml ; 0.00000192 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	4.8 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P280-P305+P351+P338-P308+P313	UN#:	N/A
Hazard Statements:	H302-H312-H319-H332-H361	Packing Group:	N/A
GHS Pictogram:

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