3-((tert-Butoxycarbonyl)amino)-2-methoxyisonicotinic acid

Introduction

CAS No. :	870997-82-3	MDL No. :	MFCD22199249
Formula :	C12H16N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IYOAARLPVFRFHQ-UHFFFAOYSA-N
M.W :	268.27	Pubchem ID :	67244605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.93
TPSA :	97.75 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.899 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0905 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.89 mg/ml ; 0.00332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

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

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