2,8-Dimethylnonane-4,6-dione

Introduction

CAS No. :	7307-08-6	MDL No. :	MFCD19301657
Formula :	C11H20O2	Boiling Point :	No data available
Linear Structure Formula :	C3H7COCH2COC4H9CH2	InChI Key :	GJMUCDMIIVSROW-UHFFFAOYSA-N
M.W :	184.28	Pubchem ID :	581379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.39
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.63 mg/ml ; 0.00882 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.38 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.424 mg/ml ; 0.0023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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