2-Bromo-1,3,5-triisopropylbenzene

Introduction

CAS No. :	21524-34-5	MDL No. :	MFCD00051547
Formula :	C15H23Br	Boiling Point :	-
Linear Structure Formula :	C6H2(C3H7)3Br	InChI Key :	FUMMYHVKFAHQST-UHFFFAOYSA-N
M.W :	283.25	Pubchem ID :	140846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.88
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.81
Log Po/w (XLOGP3) :	5.99
Log Po/w (WLOGP) :	5.82
Log Po/w (MLOGP) :	5.57
Log Po/w (SILICOS-IT) :	5.63
Consensus Log Po/w :	5.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.45
Solubility :	0.00101 mg/ml ; 0.00000355 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000484 mg/ml ; 0.00000171 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000547 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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