4-Bromo-5-methoxybenzofuran

Introduction

CAS No. :	36826-30-9	MDL No. :	MFCD23705127
Formula :	C9H7BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTXHHUAASZOKGT-UHFFFAOYSA-N
M.W :	227.05	Pubchem ID :	23468900
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	50.41
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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0544 mg/ml ; 0.00024 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.171 mg/ml ; 0.000752 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0121 mg/ml ; 0.0000532 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:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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