2-Methylenesuccinic acid

Introduction

CAS No. :	97-65-4	MDL No. :	MFCD00004260
Formula :	C5H6O4	Boiling Point :	-
Linear Structure Formula :	HO2CC(CH2)CH2CO2H	InChI Key :	LVHBHZANLOWSRM-UHFFFAOYSA-N
M.W :	130.10	Pubchem ID :	811
Synonyms :	Methylenesuccinic acid	Chemical Name :	2-Methylenesuccinic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.22
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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.46
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) :	-0.35
Solubility :	57.6 mg/ml ; 0.442 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	14.2 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.56
Solubility :	471.0 mg/ml ; 3.62 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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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