Hexane-2,5-dione

Introduction

CAS No. :	110-13-4	MDL No. :	MFCD00008792
Formula :	C6H10O2	Boiling Point :	-
Linear Structure Formula :	CH3C(O)CH2CH2C(O)CH3	InChI Key :	OJVAMHKKJGICOG-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	8035
Synonyms :		Chemical Name :	Hexane-2,5-dione

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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	75.5 mg/ml ; 0.661 mol/l
Class :	Very soluble
Log S (Ali) :	0.01
Solubility :	117.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	5.67 mg/ml ; 0.0497 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P210-P260-P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338-P308+P313-P332+P313-P337+P313-P370+P378-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H361-H373	Packing Group:	N/A
GHS Pictogram:

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