2,2'-(2,4,8,10-Tetraoxaspiro[5.5]undecane-3,9-diyl)bis(2-methylpropan-1-ol)

Introduction

CAS No. :	1455-42-1	MDL No. :	MFCD00059794
Formula :	C15H28O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPZIYBJCZRUDEG-UHFFFAOYSA-N
M.W :	304.38	Pubchem ID :	7569008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.87
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	4.14 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	4.4 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	7.61 mg/ml ; 0.025 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.98

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