4-Bromo-6-(tert-butyl)dibenzo[b,d]furan

Introduction

CAS No. :	1438391-33-3	MDL No. :	MFCD29919031
Formula :	C16H15BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGBGTPGFTMYLTA-UHFFFAOYSA-N
M.W :	303.19	Pubchem ID :	90263905
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.69
TPSA :	13.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	6.03
Log Po/w (WLOGP) :	5.65
Log Po/w (MLOGP) :	4.5
Log Po/w (SILICOS-IT) :	5.32
Consensus Log Po/w :	4.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000312 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.08
Solubility :	0.00025 mg/ml ; 0.000000823 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000295 mg/ml ; 0.0000000973 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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