5-Bromo-1,10-phenanthroline hydrate

Introduction

CAS No. :	855360-86-0	MDL No. :	MFCD28384130
Formula :	C12H9BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTTKUSYSKOIISY-UHFFFAOYSA-N
M.W :	277.12	Pubchem ID :	122163161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.79
TPSA :	35.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0354 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.237 mg/ml ; 0.000856 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000383 mg/ml ; 0.00000138 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

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

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