tert-Butyl (5-nitropyridin-2-yl)carbamate

Introduction

CAS No. :	161117-88-0	MDL No. :	MFCD11977408
Formula :	C10H13N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIRMJKZHSYNQDD-UHFFFAOYSA-N
M.W :	239.23	Pubchem ID :	11064480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.3
TPSA :	97.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.35 mg/ml ; 0.00563 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.141 mg/ml ; 0.000591 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	1.03 mg/ml ; 0.00433 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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