5-((tert-Butoxycarbonyl)amino)nicotinic acid

Introduction

CAS No. :	337904-92-4	MDL No. :	MFCD06657509
Formula :	C11H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KOKMNLWZMSIVQZ-UHFFFAOYSA-N
M.W :	238.24	Pubchem ID :	22266154
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.44
TPSA :	88.52 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.44 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	0.981 mg/ml ; 0.00412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	1.05 mg/ml ; 0.0044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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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