Spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one

Introduction

CAS No. :	884049-52-9	MDL No. :	MFCD18254787
Formula :	C11H13N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFFUXCQOFURYMG-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	56651734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.24
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	8.78 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	47.2 mg/ml ; 0.232 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0434 mg/ml ; 0.000213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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