(2S,3S)-Diethyl 2,3-dihydroxysuccinate

Introduction

CAS No. :	13811-71-7	MDL No. :	MFCD00064451
Formula :	C8H14O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSAVZVORKRDODB-WDSKDSINSA-N
M.W :	206.19	Pubchem ID :	117410
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.46
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) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	-1.17
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	69.3 mg/ml ; 0.336 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	12.9 mg/ml ; 0.0624 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.2
Solubility :	330.0 mg/ml ; 1.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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

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