Phenyl acrylate

Introduction

CAS No. :	937-41-7	MDL No. :	MFCD00048145
Formula :	C9H8O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRAQQYDMVSCOTE-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	61242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.27
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.787 mg/ml ; 0.00531 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.811 mg/ml ; 0.00547 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.456 mg/ml ; 0.00308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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