N,N'-(Pyridine-2,6-diylbis(ethan-1-yl-1-ylidene))bis(2,6-dimethylaniline)

Introduction

CAS No. :	204203-16-7	MDL No. :	MFCD18375270
Formula :	C25H27N3	Boiling Point :	-
Linear Structure Formula :	(C6H3(CH3)2)NC(CH3)(C5H3N)C(CH3)N(C6H3)(CH3)2	InChI Key :	NAOKKJATLKPZMH-UHFFFAOYSA-N
M.W :	369.50	Pubchem ID :	11238536
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.24
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	121.11
TPSA :	37.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.05
Log Po/w (XLOGP3) :	6.02
Log Po/w (WLOGP) :	6.6
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	7.82
Consensus Log Po/w :	5.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.14
Solubility :	0.000271 mg/ml ; 0.000000732 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.59
Solubility :	0.0000954 mg/ml ; 0.000000258 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.52
Solubility :	0.000000113 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.39

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

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