Benzyl benzoate

Introduction

CAS No. :	120-51-4	MDL No. :	MFCD00003075
Formula :	C14H12O2	Boiling Point :	-
Linear Structure Formula :	C6H5CO2CH2C6H5	InChI Key :	SESFRYSPDFLNCH-UHFFFAOYSA-N
M.W :	212.24	Pubchem ID :	2345
Synonyms :	Phenylmethyl benzoate;Ascabiol;Benzoic acid benzyl ester;Scabitox;Novoscabin

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.21
TPSA :	26.3 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) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0239 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.0127 mg/ml ; 0.0000598 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00205 mg/ml ; 0.00000966 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P260-P263-P264-P270-P271-P273-P304+P340+P312-P308+P313-P391-P501	UN#:	3082
Hazard Statements:	H332-H362-H372-H411	Packing Group:	Ⅲ
GHS Pictogram:

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