2-((tert-Butoxycarbonyl)amino)-6-chloronicotinic acid

Introduction

CAS No. :	1224194-44-8	MDL No. :	MFCD11847659
Formula :	C11H13ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTQPHEBAPHGVEQ-UHFFFAOYSA-N
M.W :	272.68	Pubchem ID :	53403787
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.94
TPSA :	76.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.248 mg/ml ; 0.000964 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0446 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.311 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
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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