5-Bromo-1,3-di-tert-butyl-2-methoxybenzene

Introduction

CAS No. :	1516-96-7	MDL No. :	MFCD12024327
Formula :	C15H23BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKHJQLVAMOKQHO-UHFFFAOYSA-N
M.W :	299.25	Pubchem ID :	13691541
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.17
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	5.93
Log Po/w (WLOGP) :	5.05
Log Po/w (MLOGP) :	4.76
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	4.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.49
Solubility :	0.000959 mg/ml ; 0.0000032 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.000378 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000489 mg/ml ; 0.00000163 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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