1,10-Phenanthroline

Introduction

CAS No. :	66-71-7	MDL No. :	MFCD00011678
Formula :	C12H8N2	Boiling Point :	-
Linear Structure Formula :	C2H2(C5NH3)2	InChI Key :	DGEZNRSVGBDHLK-UHFFFAOYSA-N
M.W :	180.21	Pubchem ID :	1318
Synonyms :	1,10-Phenanthroline	Chemical Name :	1,10-Phenanthroline

Physicochemical Properties

Num. heavy atoms :	14
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 :	57.04
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.274 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	2.07 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00179 mg/ml ; 0.00000995 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P301+P310+P330-P391-P405-P501	UN#:	2811
Hazard Statements:	H301-H410	Packing Group:	Ⅲ
GHS Pictogram:

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