tert-Butyl 3-oxo-2,3,6,7-tetrahydro-1H-azepine-1-carboxylate

Introduction

CAS No. :	882529-68-2	MDL No. :	MFCD22690838
Formula :	C11H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCBYSHPEYBCENP-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	75464896
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.13
TPSA :	46.61 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.6 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.65 mg/ml ; 0.00781 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	13.0 mg/ml ; 0.0615 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	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