5,6-Diamino-1,10-phenanthroline

Introduction

CAS No. :	168646-54-6	MDL No. :	MFCD12913573
Formula :	C12H10N4	Boiling Point :	-
Linear Structure Formula :	(NH2)2(C12H6N2)	InChI Key :	MNXMBMNXSPNINS-UHFFFAOYSA-N
M.W :	210.24	Pubchem ID :	10910805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.85
TPSA :	77.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.69 mg/ml ; 0.00328 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.99 mg/ml ; 0.00471 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0107 mg/ml ; 0.0000511 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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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