5-(((R)-sec-Butyl)amino)-N1-((3-endo)-8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo[3.2.1]oc

Introduction

CAS No. :	1149705-71-4	MDL No. :	MFCD22124888
Formula :	C29H37N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	503.64	Pubchem ID :	-
Synonyms :		Chemical Name :	5-(((R)-sec-Butyl)amino)-N1-((3-endo)-8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl)-2-methylterephthalamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	148.19
TPSA :	117.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.5
Solubility :	0.00158 mg/ml ; 0.00000314 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.89
Solubility :	0.0000643 mg/ml ; 0.000000128 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.75
Solubility :	0.00009 mg/ml ; 0.000000179 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.55

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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