Dimethyl dodecanedioate

Introduction

CAS No. :	1731-79-9	MDL No. :	MFCD00043632
Formula :	C14H26O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZMOTZDBVPMOFE-UHFFFAOYSA-N
M.W :	258.35	Pubchem ID :	74415
Synonyms :		Chemical Name :	Dimethyl dodecanedioate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.98
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.179 mg/ml ; 0.000691 mol/l
Class :	Soluble
Log S (Ali) :	-4.9
Solubility :	0.00325 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0212 mg/ml ; 0.0000822 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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