2-Methyl-1,4-phenylene bis(4-((6-(acryloyloxy)hexyl)oxy)benzoate)

Introduction

CAS No. :	125248-71-7	MDL No. :	MFCD11225140
Formula :	C39H44O10	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FQCKIWWAEIOPSD-UHFFFAOYSA-N
M.W :	672.76	Pubchem ID :	21183256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	26
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	185.73
TPSA :	123.66 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) :	-4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.25
Log Po/w (XLOGP3) :	8.87
Log Po/w (WLOGP) :	7.77
Log Po/w (MLOGP) :	4.98
Log Po/w (SILICOS-IT) :	9.47
Consensus Log Po/w :	7.67

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.16
Solubility :	0.00000471 mg/ml ; 0.000000007 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.35
Solubility :	0.000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.4
Solubility :	0.0000000027 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.69

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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