66127-01-3 3-Bromo-1,10-phenanthroline

Introduction

CAS No. :	66127-01-3	MDL No. :	MFCD08276287
Formula :	C12H7BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OADZHFGJIVKDJN-UHFFFAOYSA-N
M.W :	259.10	Pubchem ID :	10887632
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	64.74
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0525 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.572 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000358 mg/ml ; 0.00000138 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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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