2-((R)-8-(3,5-Difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl)-N-((R)-2'-oxo-1,1',2',3-tetrahyd

Introduction

CAS No. :	957118-49-9	MDL No. :	MFCD16038933
Formula :	C31H29F2N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	557.59	Pubchem ID :	-
Synonyms :		Chemical Name :	2-((R)-8-(3,5-Difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl)-N-((R)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-5-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	158.27
TPSA :	103.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00527 mg/ml ; 0.00000945 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.0148 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.06
Solubility :	0.0000000486 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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