Phenyl methacrylate

Introduction

CAS No. :	2177-70-0	MDL No. :	MFCD00048117
Formula :	C10H10O2	Boiling Point :	-
Linear Structure Formula :	C6H5OCOC(CH3)CH2	InChI Key :	QIWKUEJZZCOPFV-UHFFFAOYSA-N
M.W :	162.18	Pubchem ID :	75121
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.08
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.338 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.233 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.2 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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