Methyl 2-((tert-butoxycarbonyl)amino)isonicotinate

Introduction

CAS No. :	639091-75-1	MDL No. :	MFCD11504796
Formula :	C12H16N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TZCLGBJFBGZAQO-UHFFFAOYSA-N
M.W :	252.27	Pubchem ID :	52988139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.76
TPSA :	77.52 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.69 mg/ml ; 0.00669 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.51 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.221 mg/ml ; 0.000875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

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

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