3-(Benzyloxy)-6-(((tert-butyldimethylsilyl)oxy)methyl)-4-oxo-4H-pyran-2-carboxylic acid

Introduction

CAS No. :	895134-29-9	MDL No. :	MFCD26959170
Formula :	C20H26O6Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SPLBCUGMOHNHOB-UHFFFAOYSA-N
M.W :	390.50	Pubchem ID :	86811258
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.68
TPSA :	85.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0105 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.49
Solubility :	0.00127 mg/ml ; 0.00000326 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000286 mg/ml ; 0.000000731 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.15

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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