Ethyl (1S,5R,6S)-5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylate

Introduction

CAS No. :	204254-96-6	MDL No. :	MFCD08063944
Formula :	C14H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZXCGRFGEVXWIT-FRRDWIJNSA-N
M.W :	254.32	Pubchem ID :	10131259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.16
TPSA :	48.06 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.92 mg/ml ; 0.00362 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.249 mg/ml ; 0.000979 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.61 mg/ml ; 0.00632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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