Hexamethylene diacrylate

Introduction

CAS No. :	13048-33-4	MDL No. :	MFCD00008631
Formula :	C12H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIHBHSQYSYVZQE-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	25644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.42
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.54 mg/ml ; 0.0068 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.0955 mg/ml ; 0.000422 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.586 mg/ml ; 0.00259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319	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