2,2,6,6-Tetramethylheptane-3,5-dione

Introduction

CAS No. :	1118-71-4	MDL No. :	MFCD00008848
Formula :	C11H20O2	Boiling Point :	-
Linear Structure Formula :	CH2(C(CH3)3CO)2	InChI Key :	YRAJNWYBUCUFBD-UHFFFAOYSA-N
M.W :	184.28	Pubchem ID :	70700
Synonyms :		Chemical Name :	2,2,6,6-Tetramethylheptane-3,5-dione

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.87
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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.41 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0648 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.46 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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