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

Introduction

CAS No. :	87-73-0	MDL No. :	MFCD09752094
Formula :	C6H10O8	Boiling Point :	-
Linear Structure Formula :	COOH(CHOH)4COOH	InChI Key :	DSLZVSRJTYRBFB-LLEIAEIESA-N
M.W :	210.14	Pubchem ID :	33037
Synonyms :		Chemical Name :	(2R,3S,4S,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) :	-0.55
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 :	-2.41

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:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine