tert-Butyl 5-oxo-6,7-dihydro-5H-spiro[[1,6]naphthyridine-8,4'-piperidine]-1'-carboxylate

Introduction

CAS No. :	1330765-76-8	MDL No. :	MFCD20230714
Formula :	C17H23N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJFBDYSETMLRIJ-UHFFFAOYSA-N
M.W :	317.38	Pubchem ID :	71305459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.56
TPSA :	71.53 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.685 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	1.06 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0246 mg/ml ; 0.0000776 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.21

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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