4733-39-5 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline

Introduction

CAS No. :	4733-39-5	MDL No. :	MFCD00004972
Formula :	C26H20N2	Boiling Point :	No data available
Linear Structure Formula :	C12N2(C6H5)2(CH3)2H4	InChI Key :	STTGYIUESPWXOW-UHFFFAOYSA-N
M.W :	360.45	Pubchem ID :	65149
Synonyms :
UV :	277 nm (in THF)
FL :	386 nm (in THF)	Materials Type :	Other OLED Materials

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	117.85
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	6.51
Log Po/w (WLOGP) :	6.73
Log Po/w (MLOGP) :	4.69
Log Po/w (SILICOS-IT) :	7.01
Consensus Log Po/w :	5.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.73
Solubility :	0.0000669 mg/ml ; 0.000000186 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.85
Solubility :	0.0000511 mg/ml ; 0.000000142 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.77
Solubility :	0.0000000062 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:
Hazard Statements:	H302-H413	Packing Group:
GHS Pictogram:

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