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

Introduction

CAS No. :	1039055-46-3	MDL No. :	MFCD11215255
Formula :	C11H17N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRFFIXIFUOXXAZ-UHFFFAOYSA-N
M.W :	223.27	Pubchem ID :	21715784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.79
TPSA :	68.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.11 mg/ml ; 0.00943 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.16 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.13 mg/ml ; 0.00505 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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