5-(4,6-Di((1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)-4-(difluoromethyl)pyridin

Introduction

CAS No. :	1927857-56-4	MDL No. :	MFCD30489733
Formula :	C21H25F2N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGDKPWVVBKHRDK-KPWCQOOUSA-N
M.W :	445.47	Pubchem ID :	122412735
Synonyms :		Chemical Name :	5-(4,6-di((1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)-4-(difluoromethyl)pyridin-2-amine

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.98
TPSA :	102.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0419 mg/ml ; 0.0000941 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.0417 mg/ml ; 0.0000936 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0351 mg/ml ; 0.0000787 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.65

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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