(1S,5R)-1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one

Introduction

CAS No. :	96847-53-9	MDL No. :	MFCD09833671
Formula :	C11H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZGFIZUMKYUMRN-GXSJLCMTSA-N
M.W :	174.20	Pubchem ID :	10910062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.58
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.903 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	2.2 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.12 mg/ml ; 0.00069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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