2-Hydroxymalonic acid

Introduction

CAS No. :	80-69-3	MDL No. :	MFCD00004237
Formula :	C3H4O5	Boiling Point :	-
Linear Structure Formula :	CH(OH)(COOH)2	InChI Key :	ROBFUDYVXSDBQM-UHFFFAOYSA-N
M.W :	120.06	Pubchem ID :	45
Synonyms :		Chemical Name :	2-Hydroxymalonic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	21.24
TPSA :	94.83 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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.21
Log Po/w (XLOGP3) :	-1.07
Log Po/w (WLOGP) :	-1.48
Log Po/w (MLOGP) :	-1.82
Log Po/w (SILICOS-IT) :	-1.47
Consensus Log Po/w :	-1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.22
Solubility :	200.0 mg/ml ; 1.67 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.43
Solubility :	44.4 mg/ml ; 0.37 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.95
Solubility :	10700.0 mg/ml ; 88.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

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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