Ethyl 2,3,4-tri-O-acetyl-β-D-glucuronide methyl ester

Introduction

CAS No. :	77392-66-6	MDL No. :	MFCD09037651
Formula :	C15H22O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWYBDXQVVNLNJG-XOBFJNJYSA-N
M.W :	362.33	Pubchem ID :	45035766
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.41
TPSA :	123.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	12.4 mg/ml ; 0.0343 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	2.23 mg/ml ; 0.00616 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	81.7 mg/ml ; 0.225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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