5-Hydroxypentan-2-one

Introduction

CAS No. :	1071-73-4	MDL No. :	MFCD00002961
Formula :	C5H10O2	Boiling Point :	No data available
Linear Structure Formula :	HO(CH2)3C(O)CH3	InChI Key :	JSHPTIGHEWEXRW-UHFFFAOYSA-N
M.W :	102.13	Pubchem ID :	14066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.51
TPSA :	37.3 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.01
Solubility :	104.0 mg/ml ; 1.02 mol/l
Class :	Highly soluble
Log S (Ali) :	0.13
Solubility :	139.0 mg/ml ; 1.36 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	16.9 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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