2-Methylmalonic acid

Introduction

CAS No. :	516-05-2	MDL No. :	MFCD00002656
Formula :	C4H6O4	Boiling Point :	-
Linear Structure Formula :	CH3CH(COOH)2	InChI Key :	ZIYVHBGGAOATLY-UHFFFAOYSA-N
M.W :	118.09	Pubchem ID :	487
Synonyms :	Methylpropanedioic acid;Methylmalonate;NSC 25201;MMA;Isosuccinic Acid	Chemical Name :	2-Methylmalonic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.89
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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.35
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	39.3 mg/ml ; 0.333 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	7.8 mg/ml ; 0.0661 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.99
Solubility :	1150.0 mg/ml ; 9.73 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

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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