Glutaric acid

Introduction

CAS No. :	110-94-1	MDL No. :	MFCD00004410
Formula :	C5H8O4	Boiling Point :	-
Linear Structure Formula :	CO2H(CH2)3CO2H	InChI Key :	JFCQEDHGNNZCLN-UHFFFAOYSA-N
M.W :	132.11	Pubchem ID :	743
Synonyms :	GA	Chemical Name :	Glutaric acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.45
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	81.0 mg/ml ; 0.613 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	20.1 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.19
Solubility :	206.0 mg/ml ; 1.56 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319-H302	Packing Group:	N/A
GHS Pictogram:

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