4,7-Diphenyl-1,10-phenanthroline

Introduction

CAS No. :	1662-01-7	MDL No. :	MFCD00004976
Formula :	C24H16N2	Boiling Point :	-
Linear Structure Formula :	C6H5(C12H6N2)C6H5	InChI Key :	DHDHJYNTEFLIHY-UHFFFAOYSA-N
M.W :	332.40	Pubchem ID :	72812
Synonyms :	NSC 637659;BPhen	Chemical Name :	4,7-Diphenyl-1,10-phenanthroline
UV :	272 nm (in THF)
FL :	379 nm (in THF)	Materials Type :	Other OLED Materials

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.92
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	5.71
Log Po/w (WLOGP) :	6.12
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	5.99
Consensus Log Po/w :	5.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.11
Solubility :	0.00026 mg/ml ; 0.000000783 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.02
Solubility :	0.000319 mg/ml ; 0.00000096 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.01
Solubility :	0.0000000326 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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