1-Bromo-2-(tert-butoxy)benzene

Introduction

CAS No. :	344296-29-3	MDL No. :	MFCD18917786
Formula :	C10H13BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBSSNSQYEIJWJT-UHFFFAOYSA-N
M.W :	229.11	Pubchem ID :	15579196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.09
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0277 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0427 mg/ml ; 0.000186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0142 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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