2-((6-(3,3-Difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinon

Introduction

CAS No. :	1496581-76-0	MDL No. :	MFCD28502215
Formula :	C23H26F2N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHFIAUKMKYHHFA-UHFFFAOYSA-N
M.W :	440.49	Pubchem ID :	72547959
Synonyms :		Chemical Name :	2-((6-(3,3-Difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	123.36
TPSA :	77.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.97
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) :	-4.56
Solubility :	0.0121 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.54
Solubility :	0.0128 mg/ml ; 0.000029 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000423 mg/ml ; 0.000000959 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.24

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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