Pentane-2,3-dione

Introduction

CAS No. :	600-14-6	MDL No. :	MFCD00009313
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	C2H5C(O)C(O)CH3	InChI Key :	TZMFJUDUGYTVRY-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	11747
Synonyms :		Chemical Name :	Pentane-2,3-dione

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.55
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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	43.1 mg/ml ; 0.43 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	46.8 mg/ml ; 0.467 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	13.3 mg/ml ; 0.132 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-P305+P351+P338	UN#:	1224
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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