1,5-Dibromo-2,6-dimethylnaphthalene

Introduction

CAS No. :	20027-95-6	MDL No. :	MFCD11053604
Formula :	C12H10Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJCKXYUJTNKMQF-UHFFFAOYSA-N
M.W :	314.02	Pubchem ID :	50999343
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.28
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	5.28
Log Po/w (WLOGP) :	4.98
Log Po/w (MLOGP) :	5.24
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	4.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.64
Solubility :	0.000716 mg/ml ; 0.00000228 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00293 mg/ml ; 0.00000933 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.53
Solubility :	0.0000918 mg/ml ; 0.000000292 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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