Decane-2,9-dione

Introduction

CAS No. :	16538-91-3	MDL No. :	MFCD03413036
Formula :	C10H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUMJAVUEKNJIQY-UHFFFAOYSA-N
M.W :	170.25	Pubchem ID :	537414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.58
TPSA :	34.14 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	9.11 mg/ml ; 0.0535 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.83 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.18 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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

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