4-Benzoylphenyl acrylate

Introduction

CAS No. :	22535-49-5	MDL No. :	MFCD12828285
Formula :	C16H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTYBJDPMCPTGEE-UHFFFAOYSA-N
M.W :	252.27	Pubchem ID :	3015131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.15
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0386 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0156 mg/ml ; 0.0000619 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00251 mg/ml ; 0.00000993 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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