N,N'-Bis(3-methylphenyl)-N,N'-bis(phenyl)benzidine

Introduction

CAS No. :	65181-78-4	MDL No. :	MFCD00144965
Formula :	C38H32N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGGKVJMNFFSDEV-UHFFFAOYSA-N
M.W :	516.67	Pubchem ID :	103315
Synonyms :
UV :	352 nm (in THF)
FL :	398 nm (in THF)	Materials Type :	HTM

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.05
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	171.18
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.94
Log Po/w (XLOGP3) :	10.75
Log Po/w (WLOGP) :	10.91
Log Po/w (MLOGP) :	8.14
Log Po/w (SILICOS-IT) :	8.05
Consensus Log Po/w :	8.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.02
Solubility :	0.0000000494 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-10.84
Solubility :	0.0000000074 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.23
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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