Cyclononanone

Introduction

CAS No. :	3350-30-9	MDL No. :	MFCD00001756
Formula :	C9H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAUZLFKYYIVGPM-UHFFFAOYSA-N
M.W :	140.22	Pubchem ID :	76877
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.46
TPSA :	17.07 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.668 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.381 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	0.798 mg/ml ; 0.00569 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P304+P340	UN#:	N/A
Hazard Statements:	H302-H332	Packing Group:	N/A
GHS Pictogram:

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