(3S,4R,5R)-3,4-Bis(benzyloxy)-5-((benzyloxy)methyl)tetrahydrofuran-2-ol

Introduction

CAS No. :	160549-10-0	MDL No. :	MFCD00080813
Formula :	C26H28O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAQUAXSCBJPECG-DYXQDRAXSA-N
M.W :	420.50	Pubchem ID :	11058881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.42
TPSA :	57.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0144 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.46
Solubility :	0.0147 mg/ml ; 0.000035 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.0000125 mg/ml ; 0.0000000297 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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