3,4-Diacetylhexane-2,5-dione

Introduction

CAS No. :	5027-32-7	MDL No. :	MFCD00031531
Formula :	C10H14O4	Boiling Point :	-
Linear Structure Formula :	[CH(COCH3)2]2	InChI Key :	CSKRBHOAJUMOKJ-UHFFFAOYSA-N
M.W :	198.22	Pubchem ID :	78730
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.98
TPSA :	68.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	-0.56
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.39
Solubility :	81.5 mg/ml ; 0.411 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	78.2 mg/ml ; 0.394 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	9.36 mg/ml ; 0.0472 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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