Ethyl 5-(chloromethyl)furan-2-carboxylate

Introduction

CAS No. :	2528-00-9	MDL No. :	MFCD00173837
Formula :	C8H9ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBACYJRMCXLIQU-UHFFFAOYSA-N
M.W :	188.61	Pubchem ID :	263166
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.56
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.971 mg/ml ; 0.00515 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.728 mg/ml ; 0.00386 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.145 mg/ml ; 0.000767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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