(3S,4S)-4-(3,4-Dimethoxybenzyl)-3-hydroxy-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr

Introduction

CAS No. :	33464-71-0	MDL No. :	MFCD00870631
Formula :	C27H34O12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LWYAMIUSVGPFKS-CGLYQLBNSA-N
M.W :	550.55	Pubchem ID :	169511
Synonyms :		Chemical Name :	(3S,4S)-4-(3,4-Dimethoxybenzyl)-3-hydroxy-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl)dihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	10
Num. H-bond acceptors :	12.0
Num. H-bond donors :	5.0
Molar Refractivity :	133.92
TPSA :	173.6 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 :	Yes
Log Kp (skin permeation) :	-8.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	-0.42
Log Po/w (MLOGP) :	-0.87
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	0.66

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.189 mg/ml ; 0.000344 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0306 mg/ml ; 0.0000556 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.135 mg/ml ; 0.000244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.65

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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