2-(4-Benzoyl-3-hydroxyphenoxy)ethyl acrylate

Introduction

CAS No. :	16432-81-8	MDL No. :	MFCD00081133
Formula :	C18H16O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMMXJQKTXREVGN-UHFFFAOYSA-N
M.W :	312.32	Pubchem ID :	85416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.87
TPSA :	72.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0148 mg/ml ; 0.0000474 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.000962 mg/ml ; 0.00000308 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00345 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.63

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

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