1,10-Phenanthroline-2,9-dicarbaldehyde

Introduction

CAS No. :	57709-62-3	MDL No. :	MFCD00774291
Formula :	C14H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	(HCOC5NH2)2CHCH	InChI Key :	RHXOPVFYZBGQGA-UHFFFAOYSA-N
M.W :	236.23	Pubchem ID :	602123
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.82
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 :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.216 mg/ml ; 0.000913 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.273 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.00292 mg/ml ; 0.0000124 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:
Precautionary Statements:	P422-P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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