7-Methoxy-3,4,5,6-tetrahydro-2H-azepine

Introduction

CAS No. :	2525-16-8	MDL No. :	MFCD00006938
Formula :	C7H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNXIQMQGKSQHPC-UHFFFAOYSA-N
M.W :	127.18	Pubchem ID :	75657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.74
TPSA :	21.59 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) :	2.24
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	10.9 mg/ml ; 0.0858 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	18.6 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	2.74 mg/ml ; 0.0215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
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