13171-64-7 (2S,3S)-Dimethyl 2,3-dihydroxysuccinate

Introduction

CAS No. :	13171-64-7	MDL No. :	MFCD00008445
Formula :	C6H10O6	Boiling Point :	-
Linear Structure Formula :	C2H2(OH)2(CO2CH3)2	InChI Key :	PVRATXCXJDHJJN-IMJSIDKUSA-N
M.W :	178.14	Pubchem ID :	21142
Synonyms :		Chemical Name :	(2S,3S)-Dimethyl 2,3-dihydroxysuccinate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.85
TPSA :	93.06 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	-1.02
Log Po/w (WLOGP) :	-1.95
Log Po/w (MLOGP) :	-1.4
Log Po/w (SILICOS-IT) :	-0.97
Consensus Log Po/w :	-0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.03
Solubility :	190.0 mg/ml ; 1.07 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.45
Solubility :	63.6 mg/ml ; 0.357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.02
Solubility :	1870.0 mg/ml ; 10.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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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