(2R,3S,4S,5R)-2,3,4,6-Tetrakis(benzyloxy)-5-hydroxyhexanal

Introduction

CAS No. :	53081-25-7	MDL No. :	MFCD00191026
Formula :	C34H36O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	540.65	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.26
Num. rotatable bonds :	17
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	153.83
TPSA :	74.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.72
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	4.91
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	6.92
Consensus Log Po/w :	4.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00184 mg/ml ; 0.0000034 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.98
Solubility :	0.000571 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.28
Solubility :	0.0000000287 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.2

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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