(Ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl) bis(3-(3-(tert-butyl)-4-hydroxy-5-methylphenyl)propano

Introduction

CAS No. :	36443-68-2	MDL No. :	MFCD00134694
Formula :	C34H50O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSRJVOOOWGXUDY-UHFFFAOYSA-N
M.W :	586.76	Pubchem ID :	91620
Synonyms :		Chemical Name :	(Ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl) bis(3-(3-(tert-butyl)-4-hydroxy-5-methylphenyl)propanoate)

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.59
Num. rotatable bonds :	19
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	166.03
TPSA :	111.52 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.33
Log Po/w (XLOGP3) :	6.85
Log Po/w (WLOGP) :	5.99
Log Po/w (MLOGP) :	3.71
Log Po/w (SILICOS-IT) :	8.58
Consensus Log Po/w :	6.29

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.75
Solubility :	0.000104 mg/ml ; 0.000000177 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.0
Solubility :	0.000000585 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.58
Solubility :	0.000000154 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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