(2S,3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-pyran-2-ol

Introduction

CAS No. :	6564-72-3	MDL No. :	MFCD00023849
Formula :	C34H36O6	Boiling Point :	-
Linear Structure Formula :	C6H12O6(C7H6)4	InChI Key :	OGOMAWHSXRDAKZ-RUOAZZEASA-N
M.W :	540.65	Pubchem ID :	11731256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.29
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	152.6
TPSA :	66.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.61
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	5.07
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	5.62
Consensus Log Po/w :	4.63

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.92
Solubility :	0.000657 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.11
Solubility :	0.000417 mg/ml ; 0.000000771 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.11
Solubility :	0.0000000422 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.59

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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