(S)-5-((1-(4,4-Difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-f

Introduction

CAS No. :	1959551-26-8	MDL No. :	MFCD31630728
Formula :	C24H23F4N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BLSNYSFLZAWBIV-SFHVURJKSA-N
M.W :	533.48	Pubchem ID :	121457027
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.33
TPSA :	111.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0463 mg/ml ; 0.0000869 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.62
Solubility :	0.129 mg/ml ; 0.000242 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00231 mg/ml ; 0.00000434 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.53

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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