Diisopropyl adipate

Introduction

CAS No. :	6938-94-9	MDL No. :	MFCD00026391
Formula :	C12H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDQWESQEGGJUCH-UHFFFAOYSA-N
M.W :	230.30	Pubchem ID :	23368
Synonyms :	Adipic acid diisopropyl ester

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.37
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	2.04 mg/ml ; 0.00884 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.272 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.678 mg/ml ; 0.00294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.07

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