5-Nitro-1,10-phenanthroline

Introduction

CAS No. :	4199-88-6	MDL No. :	MFCD00004981
Formula :	C12H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDDBTWXLNJNICS-UHFFFAOYSA-N
M.W :	225.20	Pubchem ID :	72790
Synonyms :	5-NP

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.87
TPSA :	71.6 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.135 mg/ml ; 0.000599 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0835 mg/ml ; 0.000371 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.00913 mg/ml ; 0.0000406 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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