1-Hydroxybutan-2-one

Introduction

CAS No. :	5077-67-8	MDL No. :	MFCD00010259
Formula :	C4H8O2	Boiling Point :	-
Linear Structure Formula :	HOCH2COCH2CH3	InChI Key :	GFAZHVHNLUBROE-UHFFFAOYSA-N
M.W :	88.11	Pubchem ID :	521300
Synonyms :		Chemical Name :	1-Hydroxybutan-2-one

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.7
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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.1
Solubility :	69.5 mg/ml ; 0.789 mol/l
Class :	Very soluble
Log S (Ali) :	-0.09
Solubility :	72.4 mg/ml ; 0.821 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	39.4 mg/ml ; 0.448 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P303+P361+P353-P305+P351+P338-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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