7-Oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

Introduction

CAS No. :	2386-87-0	MDL No. :	MFCD00440900
Formula :	C14H20O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXALYBMHAYZKAP-UHFFFAOYSA-N
M.W :	252.31	Pubchem ID :	16949
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.41
TPSA :	51.36 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.93 mg/ml ; 0.00764 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.46 mg/ml ; 0.00578 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	10.1 mg/ml ; 0.0401 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P280	UN#:	N/A
Hazard Statements:	H317-H402	Packing Group:	N/A
GHS Pictogram:

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