4,7-Phenanthroline

Introduction

CAS No. :	230-07-9	MDL No. :	MFCD00004987
Formula :	C12H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DATYUTWESAKQQM-UHFFFAOYSA-N
M.W :	180.21	Pubchem ID :	67472
Synonyms :

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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.185 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.09 mg/ml ; 0.00603 mol/l
Class :	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 :	1.03

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

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