5-Methoxybenzofuran

Introduction

CAS No. :	13391-28-1	MDL No. :	MFCD00079770
Formula :	C9H8O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JJXPTUWJVQUHKN-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	25943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.71
TPSA :	22.37 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.265 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.579 mg/ml ; 0.00391 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0598 mg/ml ; 0.000404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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