Methyl 5-(chloromethyl)furan-2-carboxylate

Introduction

CAS No. :	2144-37-8	MDL No. :	MFCD00020922
Formula :	C7H7ClO3	Boiling Point :	-
Linear Structure Formula :	OC4H2(CH2Cl)CO2CH3	InChI Key :	PWXMEBZOKUPCST-UHFFFAOYSA-N
M.W :	174.58	Pubchem ID :	75065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.75
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.49 mg/ml ; 0.00854 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.59 mg/ml ; 0.00913 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.344 mg/ml ; 0.00197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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