tert-Butyl 2-oxo-1,2,7,8-tetrahydro-1,6-naphthyridine-6(5H)-carboxylate

Introduction

CAS No. :	1036381-91-5	MDL No. :	MFCD20040076
Formula :	C13H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYYLNESTCFDFBW-UHFFFAOYSA-N
M.W :	250.29	Pubchem ID :	59756839
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.25
TPSA :	62.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.52 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	10.9 mg/ml ; 0.0437 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.249 mg/ml ; 0.000993 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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