3,4-Hexanedione

Introduction

CAS No. :	4437-51-8	MDL No. :	MFCD00010237
Formula :	C6H10O2	Boiling Point :	No data available
Linear Structure Formula :	C2H5C(O)C(O)C2H5	InChI Key :	KVFQMAZOBTXCAZ-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	62539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.36
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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	23.7 mg/ml ; 0.207 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	17.4 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	5.67 mg/ml ; 0.0497 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	1224
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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