tert-Butyl pyridin-3-ylcarbamate

Introduction

CAS No. :	56700-70-0	MDL No. :	MFCD02179231
Formula :	C10H14N2O2	Boiling Point :	-
Linear Structure Formula :	NC5H4NHCOOC(CH3)3	InChI Key :	WKHGDPZRLXDVMJ-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	10932321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.48
TPSA :	51.22 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.14 mg/ml ; 0.00587 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.622 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.204 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine