3-Methylbenzofuran

Introduction

CAS No. :	21535-97-7	MDL No. :	MFCD00205641
Formula :	C9H8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRXHLJNBNWVNIM-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	88939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.18
TPSA :	13.14 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.126 mg/ml ; 0.000955 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.318 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0304 mg/ml ; 0.00023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501	UN#:	N/A
Hazard Statements:	H302-H318	Packing Group:	N/A
GHS Pictogram:

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