Ethyl 5-oxoazepane-4-carboxylate hydrochloride

Introduction

CAS No. :	19673-14-4	MDL No. :	MFCD17392855
Formula :	C9H16ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LRGIOVMOANWHIT-UHFFFAOYSA-N
M.W :	221.68	Pubchem ID :	56971715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.43
TPSA :	55.4 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	5.79 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	4.98 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	4.04 mg/ml ; 0.0182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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