2-Bromo-1,3-diisopropylbenzene

Introduction

CAS No. :	57190-17-7	MDL No. :	MFCD16876782
Formula :	C12H17Br	Boiling Point :	No data available
Linear Structure Formula :	C6H3(CH(CH3)2)2Br	InChI Key :	QEOQKWIURDCGIJ-UHFFFAOYSA-N
M.W :	241.17	Pubchem ID :	12140915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.3
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.00935 mg/ml ; 0.0000388 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0129 mg/ml ; 0.0000534 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00302 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3082
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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