2-Bromo-4-tert-butylphenol

Introduction

CAS No. :	2198-66-5	MDL No. :	MFCD02682891
Formula :	C10H13BrO	Boiling Point :	-
Linear Structure Formula :	C6H3(C(CH3)3)(Br)OH	InChI Key :	FFRLMQPMGIMHHQ-UHFFFAOYSA-N
M.W :	229.11	Pubchem ID :	75147
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.44
TPSA :	20.23 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) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0209 mg/ml ; 0.0000911 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.05
Solubility :	0.0202 mg/ml ; 0.0000883 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0294 mg/ml ; 0.000128 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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