3,8-Dibromo-1,10-phenanthroline

Introduction

CAS No. :	100125-12-0	MDL No. :	MFCD09909860
Formula :	C12H6Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDWJREBUVYSPKS-UHFFFAOYSA-N
M.W :	338.00	Pubchem ID :	10991348
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.44
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00336 mg/ml ; 0.00000995 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.08
Solubility :	0.0283 mg/ml ; 0.0000837 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000713 mg/ml ; 0.000000211 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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