3-Chlorofuran-2,4(3H,5H)-dione

Introduction

CAS No. :	4971-55-5	MDL No. :	MFCD00134273
Formula :	C4H3ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJEJYZZJYYNADA-UHFFFAOYSA-N
M.W :	134.52	Pubchem ID :	4158575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.51
TPSA :	43.37 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	12.1 mg/ml ; 0.09 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	11.3 mg/ml ; 0.0843 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	18.6 mg/ml ; 0.138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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

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