Undecanoic gamma-Lactone

Introduction

CAS No. :	104-67-6	MDL No. :	MFCD00005405
Formula :	C11H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	184.28	Pubchem ID :	-
Synonyms :		Chemical Name :	Undecanoic gamma-Lactone

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.16
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) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.422 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0601 mg/ml ; 0.000326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.115 mg/ml ; 0.000625 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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