7-Bromo-4-methylbenzofuran

Introduction

CAS No. :	799766-13-5	MDL No. :	MFCD11977689
Formula :	C9H7BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GSSLPAYCQRXDCE-UHFFFAOYSA-N
M.W :	211.06	Pubchem ID :	21071800
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	48.88
TPSA :	13.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0276 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.0977 mg/ml ; 0.000463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.0062 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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