4-Chloro-5-hydroxyfuran-2(5H)-one

Introduction

CAS No. :	40636-99-5	MDL No. :	MFCD01218563
Formula :	C4H3ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVHSTWIOXQEZNB-UHFFFAOYSA-N
M.W :	134.52	Pubchem ID :	10986279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.0
TPSA :	46.53 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	28.1 mg/ml ; 0.209 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	38.9 mg/ml ; 0.289 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	95.9 mg/ml ; 0.713 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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