2-Oxopropanoic acid

Introduction

CAS No. :	127-17-3	MDL No. :	MFCD00002585
Formula :	C3H4O3	Boiling Point :	-
Linear Structure Formula :	CH3C(O)COOH	InChI Key :	LCTONWCANYUPML-UHFFFAOYSA-N
M.W :	88.06	Pubchem ID :	1060
Synonyms :	Acetylformic acid	Chemical Name :	2-Oxopropanoic acid

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	18.51
TPSA :	54.37 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.25
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	-0.34
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.11
Solubility :	68.0 mg/ml ; 0.773 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	39.3 mg/ml ; 0.446 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.51
Solubility :	286.0 mg/ml ; 3.25 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
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