Methyl 2-acetylbenzoate

Introduction

CAS No. :	1077-79-8	MDL No. :	MFCD20485857
Formula :	C10H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UFOAYTOVTNNRKJ-UHFFFAOYSA-N
M.W :	178.18	Pubchem ID :	347839
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.92
TPSA :	43.37 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.22 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	5.12 mg/ml ; 0.0288 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.278 mg/ml ; 0.00156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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