(2S,3S)-2,3-Dihydroxy-N1,N1,N4,N4-tetramethylsuccinamide

Introduction

CAS No. :	63126-52-3	MDL No. :	MFCD00077879
Formula :	C8H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCYDYHRBODKVEL-WDSKDSINSA-N
M.W :	204.22	Pubchem ID :	6999257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.09
TPSA :	81.08 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) :	-8.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-2.02
Log Po/w (WLOGP) :	-2.12
Log Po/w (MLOGP) :	-1.52
Log Po/w (SILICOS-IT) :	-1.75
Consensus Log Po/w :	-1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.5
Solubility :	641.0 mg/ml ; 3.14 mol/l
Class :	Highly soluble
Log S (Ali) :	0.84
Solubility :	1420.0 mg/ml ; 6.95 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.05
Solubility :	2280.0 mg/ml ; 11.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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