1,4-Dibromo-2,5-diethylbenzene

Introduction

CAS No. :	40787-48-2	MDL No. :	MFCD04038416
Formula :	C10H12Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNHRBCFMFYOUKM-UHFFFAOYSA-N
M.W :	292.01	Pubchem ID :	21501836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	61.39
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) :	-4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	4.9
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	4.94
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	4.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00309 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00675 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000613 mg/ml ; 0.0000021 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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