436096-88-7 2,4-Di(piperidin-1-yl)aniline

Introduction

CAS No. :	436096-88-7	MDL No. :	MFCD03446197
Formula :	C16H25N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHRDROHURUMVLJ-UHFFFAOYSA-N
M.W :	259.39	Pubchem ID :	655480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.74
TPSA :	32.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0726 mg/ml ; 0.00028 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0759 mg/ml ; 0.000293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0839 mg/ml ; 0.000324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

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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