2-Bromonaphtho[2,3-b]benzofuran

Introduction

CAS No. :	1627917-16-1	MDL No. :	MFCD30187285
Formula :	C16H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXNOGSKQBHIZHE-UHFFFAOYSA-N
M.W :	297.15	Pubchem ID :	90433337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.93
TPSA :	13.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	5.74
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	4.31
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	4.76

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.0
Solubility :	0.000299 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.78
Solubility :	0.000489 mg/ml ; 0.00000165 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.48
Solubility :	0.00000984 mg/ml ; 0.0000000331 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H341	Packing Group:	N/A
GHS Pictogram:

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