123847-85-8 N4,N4'-Di(naphthalen-1-yl)-N4,N4'-diphenyl-[1,1'-biphenyl]-4,4'-diamine

Introduction

CAS No. :	123847-85-8	MDL No. :	MFCD03093246
Formula :	C44H32N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IBHBKWKFFTZAHE-UHFFFAOYSA-N
M.W :	588.74	Pubchem ID :	5069127
Synonyms :
UV :	339 nm (in THF)
FL :	450 nm (in THF)	Materials Type :	HTM

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	44
Fraction Csp3 :	0.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	196.26
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.1
Log Po/w (XLOGP3) :	12.52
Log Po/w (WLOGP) :	12.6
Log Po/w (MLOGP) :	8.83
Log Po/w (SILICOS-IT) :	8.98
Consensus Log Po/w :	9.81

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.62
Solubility :	0.0000000014 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.68
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-16.72
Solubility :	0.0 mg/ml ; 1.91e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

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

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