2,3-Dihydroxypropanoic acid

Introduction

CAS No. :	473-81-4	MDL No. :	MFCD00065927
Formula :	C3H6O4	Boiling Point :	-
Linear Structure Formula :	C2H3(OH)2COOH	InChI Key :	RBNPOMFGQQGHHO-UHFFFAOYSA-N
M.W :	106.08	Pubchem ID :	752
Synonyms :	Glyceric Acid	Chemical Name :	2,3-Dihydroxypropanoic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	20.63
TPSA :	77.76 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) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.54
Log Po/w (XLOGP3) :	-1.51
Log Po/w (WLOGP) :	-1.58
Log Po/w (MLOGP) :	-1.7
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	-1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.59
Solubility :	409.0 mg/ml ; 3.85 mol/l
Class :	Highly soluble
Log S (Ali) :	0.38
Solubility :	256.0 mg/ml ; 2.41 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.51
Solubility :	3450.0 mg/ml ; 32.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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