rel-(2R,3S,4R,5S)-2,3,4,5-Tetrahydroxyhexanedioic acid

Introduction

CAS No. :	526-99-8	MDL No. :	MFCD00004239
Formula :	C6H10O8	Boiling Point :	-
Linear Structure Formula :	HOOC(CH(OH))4COOH	InChI Key :	DSLZVSRJTYRBFB-DUHBMQHGSA-N
M.W :	210.14	Pubchem ID :	3037582
Synonyms :	Galactaric Acid;Schleimsaure;NSC 8127;meso-Galactaric Acid;D-Glucaric acid;Tetrahydroxyadipic acid;Saccharolactic acid	Chemical Name :	rel-(2R,3S,4R,5S)-2,3,4,5-Tetrahydroxyhexanedioic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	39.15
TPSA :	155.52 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) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.62
Log Po/w (XLOGP3) :	-2.51
Log Po/w (WLOGP) :	-3.4
Log Po/w (MLOGP) :	-2.98
Log Po/w (SILICOS-IT) :	-2.61
Consensus Log Po/w :	-2.43

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.77
Solubility :	1230.0 mg/ml ; 5.87 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.21
Solubility :	129.0 mg/ml ; 0.613 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	3.47
Solubility :	622000.0 mg/ml ; 2960.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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