78-19-3 3,9-Divinyl-2,4,8,10-tetraoxaspiro[5.5]undecane

Introduction

CAS No. :	78-19-3	MDL No. :	MFCD00006564
Formula :	C11H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOXMQACSWCZQLX-UHFFFAOYSA-N
M.W :	212.24	Pubchem ID :	66218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.89
TPSA :	36.92 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	5.85 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	13.1 mg/ml ; 0.0619 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	13.1 mg/ml ; 0.0619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.33

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
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