tert-Butyl 4-amino-2-oxo-5,6-dihydropyridine-1(2H)-carboxylate

Introduction

CAS No. :	1333319-62-2	MDL No. :	MFCD18207247
Formula :	C10H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNSZCMUVIYHTIU-UHFFFAOYSA-N
M.W :	212.25	Pubchem ID :	71304712
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.03
TPSA :	72.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	11.3 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	5.39 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	34.3 mg/ml ; 0.161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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