Methyl benzofuran-2-carboxylate

Introduction

CAS No. :	1646-27-1	MDL No. :	MFCD01159618
Formula :	C10H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GIJIKNIHYNIDSJ-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	291153
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.49
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.219 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.174 mg/ml ; 0.000989 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0769 mg/ml ; 0.000437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P363-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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