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

Introduction

CAS No. :	220731-04-4	MDL No. :	MFCD11182697
Formula :	C10H15N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NHVPESPHUUFULF-UHFFFAOYSA-N
M.W :	209.25	Pubchem ID :	22064440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.89
TPSA :	77.24 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.0 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	1.09 mg/ml ; 0.00521 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.497 mg/ml ; 0.00238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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