1,10-Phenanthrolin-5-amine

Introduction

CAS No. :	54258-41-2	MDL No. :	MFCD00455733
Formula :	C12H9N3	Boiling Point :	No data available
Linear Structure Formula :	(NC5H3)2CHCNH2	InChI Key :	DKPSSMOJHLISJI-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	606970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.45
TPSA :	51.8 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.268 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.637 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00439 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H335	Packing Group:
GHS Pictogram:

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