6-(2-(tert-Butoxycarbonyl)hydrazinyl)nicotinic acid

Introduction

CAS No. :	133081-25-1	MDL No. :	MFCD03788696
Formula :	C11H15N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DBNGJNCAXKNLLQ-UHFFFAOYSA-N
M.W :	253.25	Pubchem ID :	11311327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.24
TPSA :	100.55 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.38 mg/ml ; 0.00546 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.123 mg/ml ; 0.000487 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.992 mg/ml ; 0.00392 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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