1-Bromo-3-(tert-butyl)benzene

Introduction

CAS No. :	3972-64-3	MDL No. :	MFCD00234661
Formula :	C10H13Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FDXXHPYFJDKWJS-UHFFFAOYSA-N
M.W :	213.11	Pubchem ID :	343798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.41
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	4.26
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0123 mg/ml ; 0.0000576 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.07
Solubility :	0.0183 mg/ml ; 0.0000861 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00729 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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