Methyl 5-chlorofuran-2-carboxylate

Introduction

CAS No. :	58235-81-7	MDL No. :	MFCD00092875
Formula :	C6H5ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXVHAUZPVNUGSJ-UHFFFAOYSA-N
M.W :	160.56	Pubchem ID :	12239444
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.0
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.03 mg/ml ; 0.00638 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	0.953 mg/ml ; 0.00594 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.82 mg/ml ; 0.00511 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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