(2S,3R,4S,5S,6R)-2-(((1aS,1bS,2S,5aR,6S,6aS)-6-Hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydroo

Introduction

CAS No. :	2415-24-9	MDL No. :	MFCD11111524
Formula :	C15H22O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	362.33	Pubchem ID :	-
Synonyms :	Catalpinoside;7,8-epoxy Aucubin;Digitalis purpurea L	Chemical Name :	(2S,3R,4S,5S,6R)-2-(((1aS,1bS,2S,5aR,6S,6aS)-6-Hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	4
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	76.64
TPSA :	161.6 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) :	-10.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-3.22
Log Po/w (WLOGP) :	-3.59
Log Po/w (MLOGP) :	-3.36
Log Po/w (SILICOS-IT) :	-2.91
Consensus Log Po/w :	-2.33

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.21
Solubility :	582.0 mg/ml ; 1.61 mol/l
Class :	Highly soluble
Log S (Ali) :	0.4
Solubility :	903.0 mg/ml ; 2.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	3.03
Solubility :	389000.0 mg/ml ; 1070.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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