1,10-Phenanthroline-4,7-diol

Introduction

CAS No. :	3922-40-5	MDL No. :	MFCD00004975
Formula :	C12H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SLIBCJURSADKPV-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	77524
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.09
TPSA :	66.24 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.264 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.37 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0292 mg/ml ; 0.000138 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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