Benzoin Ethyl Ether

Introduction

CAS No. :	574-09-4	MDL No. :	MFCD00009242
Formula :	C16H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMNCBSZOIQAUFX-UHFFFAOYSA-N
M.W :	240.30	Pubchem ID :	101778
Synonyms :		Chemical Name :	Benzoin Ethyl Ether

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.82
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0952 mg/ml ; 0.000396 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.136 mg/ml ; 0.000565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.000853 mg/ml ; 0.00000355 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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