N,N'-(1,4-Phenylenebis(methylene))bis(pyridin-2-amine)

Introduction

CAS No. :	55778-02-4	MDL No. :	MFCD18086914
Formula :	C18H18N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBVFRXIGQQRMEF-UHFFFAOYSA-N
M.W :	290.36	Pubchem ID :	11565518
Synonyms :		Chemical Name :	N,N'-(1,4-Phenylenebis(methylene))bis(pyridin-2-amine)

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.62
TPSA :	49.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0292 mg/ml ; 0.0001 mol/l
Class :	Soluble
Log S (Ali) :	-4.14
Solubility :	0.0212 mg/ml ; 0.000073 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.00000741 mg/ml ; 0.0000000255 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.99

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

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