4,4'-(Cyclohexane-1,1-diyl)bis(N,N-di-p-tolylaniline)

Introduction

CAS No. :	58473-78-2	MDL No. :	MFCD01310666
Formula :	C46H46N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZOKIJILZFXPFTO-UHFFFAOYSA-N
M.W :	626.87	Pubchem ID :	94071
Synonyms :

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	206.93
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) :	-0.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.87
Log Po/w (XLOGP3) :	14.06
Log Po/w (WLOGP) :	13.11
Log Po/w (MLOGP) :	9.09
Log Po/w (SILICOS-IT) :	10.76
Consensus Log Po/w :	10.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-12.61
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.28
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-16.52
Solubility :	0.0 mg/ml ; 3.02e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.39

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

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