1,3-Dibromo-5-(tert-butyl)benzene

Introduction

CAS No. :	129316-09-2	MDL No. :	MFCD06657956
Formula :	C10H12Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSPNOMJZVHXOII-UHFFFAOYSA-N
M.W :	292.01	Pubchem ID :	2761170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	61.11
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	4.94
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00236 mg/ml ; 0.00000809 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.72
Solubility :	0.00558 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00145 mg/ml ; 0.00000497 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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