1-Bromo-4-iodonaphthalene

Introduction

CAS No. :	63279-58-3	MDL No. :	MFCD01166242
Formula :	C10H6BrI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQHHKYXPFKHLBF-UHFFFAOYSA-N
M.W :	332.96	Pubchem ID :	5073667
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.37
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	4.86
Log Po/w (SILICOS-IT) :	4.61
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00145 mg/ml ; 0.00000434 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0196 mg/ml ; 0.0000587 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000475 mg/ml ; 0.00000143 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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