19879-84-6 (2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-6-mercaptotetrahydro-2H-pyran-3,4,5-triyl triacetate

Introduction

CAS No. :	19879-84-6	MDL No. :	MFCD00063271
Formula :	C14H20O9S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFOZKJGZNOBSHF-RGDJUOJXSA-N
M.W :	364.37	Pubchem ID :	88293
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.45
TPSA :	153.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	2.56 mg/ml ; 0.00701 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0529 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	85.8 mg/ml ; 0.236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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