1-(Benzyloxy)butan-2-one

Introduction

CAS No. :	265664-91-3	MDL No. :	MFCD16167181
Formula :	C11H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAOKDBPSOMEMNP-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	11344327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.92
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.45 mg/ml ; 0.00812 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	1.9 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0367 mg/ml ; 0.000206 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:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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