3-Bromo-6-iodoquinoline

Introduction

CAS No. :	205114-20-1	MDL No. :	MFCD12024485
Formula :	C9H5BrIN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HRDCDOBHQNVETQ-UHFFFAOYSA-N
M.W :	333.95	Pubchem ID :	18186206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.16
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00477 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.64
Solubility :	0.0764 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.00112 mg/ml ; 0.00000337 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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