1,10-Phenanthroline-5,6-dione

Introduction

CAS No. :	27318-90-7	MDL No. :	MFCD00014473
Formula :	C12H6N2O2	Boiling Point :	-
Linear Structure Formula :	(O)2(C12H6N2)	InChI Key :	KCALAFIVPCAXJI-UHFFFAOYSA-N
M.W :	210.19	Pubchem ID :	72810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.13
TPSA :	59.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.9 mg/ml ; 0.00902 mol/l
Class :	Soluble
Log S (Ali) :	-1.38
Solubility :	8.76 mg/ml ; 0.0417 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00657 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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