(3S,4R,5S)-Methyl 3,4,5,6-tetrahydroxy-2-oxohexanoate

Introduction

CAS No. :	3031-98-9	MDL No. :	MFCD00021987
Formula :	C7H12O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPHIBLNUVRGOGU-LMVFSUKVSA-N
M.W :	208.17	Pubchem ID :	200979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	41.9
TPSA :	124.29 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) :	-9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.1
Log Po/w (XLOGP3) :	-2.54
Log Po/w (WLOGP) :	-3.2
Log Po/w (MLOGP) :	-2.65
Log Po/w (SILICOS-IT) :	-1.44
Consensus Log Po/w :	-1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.87
Solubility :	1530.0 mg/ml ; 7.34 mol/l
Class :	Highly soluble
Log S (Ali) :	0.47
Solubility :	621.0 mg/ml ; 2.98 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.84
Solubility :	14300.0 mg/ml ; 68.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H319-H317	Packing Group:	N/A
GHS Pictogram:

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