Benzyl acetate

Introduction

CAS No. :	140-11-4	MDL No. :	MFCD00008712
Formula :	C9H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUKGYYKBILRGFE-UHFFFAOYSA-N
M.W :	150.17	Pubchem ID :	8785
Synonyms :	Acetic acid benzyl ester;Benzyl ethanoate;Phenylmethyl acetate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.31
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.923 mg/ml ; 0.00614 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.09 mg/ml ; 0.00729 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.208 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P501-P273-P260-P270-P271-P264-P280-P307+P311-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P304+P340+P312-P403+P233-P405	UN#:	N/A
Hazard Statements:	H315-H319-H370-H372-H373-H336-H401-H412	Packing Group:	N/A
GHS Pictogram:

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