1-(Bromomethyl)-4-(tert-butyl)benzene

Introduction

CAS No. :	18880-00-7	MDL No. :	MFCD00000180
Formula :	C11H15Br	Boiling Point :	No data available
Linear Structure Formula :	C(CH3)3C6H4CH2Br	InChI Key :	QZNQSIHCDAGZIA-UHFFFAOYSA-N
M.W :	227.14	Pubchem ID :	87836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.55
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	5.36
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	4.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00311 mg/ml ; 0.0000137 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.11
Solubility :	0.00175 mg/ml ; 0.0000077 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00305 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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