N4,N4'-Di-p-tolyl-[1,1'-biphenyl]-4,4'-diamine

Introduction

CAS No. :	10311-61-2	MDL No. :	MFCD09833311
Formula :	C26H24N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUPJJGHTTBDCIK-UHFFFAOYSA-N
M.W :	364.48	Pubchem ID :	18958610
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.08
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.9
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.06
Log Po/w (XLOGP3) :	7.36
Log Po/w (WLOGP) :	7.46
Log Po/w (MLOGP) :	5.76
Log Po/w (SILICOS-IT) :	6.1
Consensus Log Po/w :	6.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.04
Solubility :	0.0000332 mg/ml ; 0.000000091 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.69
Solubility :	0.00000737 mg/ml ; 0.0000000202 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.78
Solubility :	0.0000000061 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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