6-(4-(1-Isopropylpiperidin-4-yl)-1,4-diazepan-1-yl)-N-(pyridin-4-yl)picolinamide

Introduction

CAS No. :	1373268-67-7	MDL No. :	N/A
Formula :	C24H34N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNUNVQKARNSSEO-UHFFFAOYSA-N
M.W :	422.57	Pubchem ID :	56961879
Synonyms :		Chemical Name :	6-(4-(1-Isopropylpiperidin-4-yl)-1,4-diazepan-1-yl)-N-(pyridin-4-yl)picolinamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.54
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	135.66
TPSA :	64.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0254 mg/ml ; 0.0000601 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.99
Solubility :	0.0433 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.0015 mg/ml ; 0.00000356 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.93

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine