2174-58-5 (S)-2-Methylsuccinic acid

Introduction

CAS No. :	2174-58-5	MDL No. :	MFCD00192321
Formula :	C5H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXUAQHNMJWJLTG-VKHMYHEASA-N
M.W :	132.11	Pubchem ID :	6950476
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.69
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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	62.0 mg/ml ; 0.469 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	16.6 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.57
Solubility :	487.0 mg/ml ; 3.69 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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