Dimethyl glutarate

Introduction

CAS No. :	1119-40-0	MDL No. :	MFCD00008468
Formula :	C7H12O4	Boiling Point :	-
Linear Structure Formula :	H3COOC(CH2)3COOCH3	InChI Key :	XTDYIOOONNVFMA-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	14242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.33
TPSA :	52.6 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	23.8 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	8.04 mg/ml ; 0.0502 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	9.3 mg/ml ; 0.0581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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