34213-34-8 Methyl 2,3,4-Tri-O-acetyl-b-D-glucuronic Acid Methyl Ester

Introduction

CAS No. :	34213-34-8	MDL No. :	MFCD09841789
Formula :	C14H20O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQZLHCDEZYULJJ-ZXPJVPCYSA-N
M.W :	348.30	Pubchem ID :	11057163
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	9
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.61
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	-0.67
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	21.5 mg/ml ; 0.0616 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	5.19 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	195.0 mg/ml ; 0.56 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.68

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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