4-(2-(Dimethylamino)ethyl)-1,4-diazepan-5-one

Introduction

CAS No. :	344779-07-3	MDL No. :	MFCD03160593
Formula :	C9H19N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NEYJQNBUBDIATQ-UHFFFAOYSA-N
M.W :	185.27	Pubchem ID :	3362131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.89
TPSA :	35.58 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	-1.39
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	121.0 mg/ml ; 0.652 mol/l
Class :	Very soluble
Log S (Ali) :	0.7
Solubility :	924.0 mg/ml ; 4.99 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	6.34 mg/ml ; 0.0342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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