3-Methylbenzofuran-2-carboxylic acid

Introduction

CAS No. :	24673-56-1	MDL No. :	MFCD00060511
Formula :	C10H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMZTUCZCQMQFMK-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	600591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.14
TPSA :	50.44 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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.182 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.0976 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.159 mg/ml ; 0.000902 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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