Dimethyl adipate

Introduction

CAS No. :	627-93-0	MDL No. :	MFCD00008469
Formula :	C8H14O4	Boiling Point :	-
Linear Structure Formula :	H3COOC(CH2)4COOCH3	InChI Key :	UDSFAEKRVUSQDD-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	12329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.14
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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	13.6 mg/ml ; 0.0782 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	3.28 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.92 mg/ml ; 0.0225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine