1-Bromo-3,5-diethylbenzene

Introduction

CAS No. :	90267-03-1	MDL No. :	MFCD08062420
Formula :	C10H13Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GJZCXWCBZPSQEV-UHFFFAOYSA-N
M.W :	213.11	Pubchem ID :	11959029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.69
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	4.26
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0175 mg/ml ; 0.0000822 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.92
Solubility :	0.0256 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00308 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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