1,4-Bis-[4-(3-acryloyloxypropyloxy)benzoyloxy]-2-methylbenzene

Introduction

CAS No. :	174063-87-7	MDL No. :	MFCD09743681
Formula :	C33H32O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISSYGWIDLYOJEN-UHFFFAOYSA-N
M.W :	588.60	Pubchem ID :	20807398
Synonyms :

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	20
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	156.88
TPSA :	123.66 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.11
Log Po/w (XLOGP3) :	6.72
Log Po/w (WLOGP) :	5.43
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	6.93
Consensus Log Po/w :	5.62

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.71
Solubility :	0.000114 mg/ml ; 0.000000194 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.12
Solubility :	0.000000445 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.09
Solubility :	0.000000478 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.92

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

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