3-((Benzyloxy)methyl)oxetane

Introduction

CAS No. :	1003013-76-0	MDL No. :	MFCD20482348
Formula :	C11H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KUTKSFHVQSBUNA-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	19376853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.69
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.04 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	6.27 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0925 mg/ml ; 0.000519 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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