tert-Butyl ((6-aminopyridin-3-yl)methyl)carbamate

Introduction

CAS No. :	400720-77-6	MDL No. :	MFCD14585026
Formula :	C11H17N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJWYLWHOKPLYRL-UHFFFAOYSA-N
M.W :	223.27	Pubchem ID :	59730780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.16
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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.47 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-2.22
Solubility :	1.34 mg/ml ; 0.00601 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.208 mg/ml ; 0.000933 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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