Diisopropyl (2R,3R)-2,3-dihydroxysuccinate

Introduction

CAS No. :	2217-15-4	MDL No. :	MFCD00064450
Formula :	C10H18O6	Boiling Point :	-
Linear Structure Formula :	(HOCHCOOCH(CH3)2)2	InChI Key :	XEBCWEDRGPSHQH-HTQZYQBOSA-N
M.W :	234.25	Pubchem ID :	6453580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.08
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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	-0.39
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	14.9 mg/ml ; 0.0637 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.83 mg/ml ; 0.00781 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.14
Solubility :	324.0 mg/ml ; 1.38 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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