2,2-Dimethylmalonic acid

Introduction

CAS No. :	595-46-0	MDL No. :	MFCD00004193
Formula :	C5H8O4	Boiling Point :	-
Linear Structure Formula :	C(CH3)2(COOH)2	InChI Key :	OREAFAJWWJHCOT-UHFFFAOYSA-N
M.W :	132.11	Pubchem ID :	11686
Synonyms :		Chemical Name :	2,2-Dimethylmalonic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.43
TPSA :	74.6 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	22.3 mg/ml ; 0.169 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	3.97 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.58
Solubility :	507.0 mg/ml ; 3.84 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

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:

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