(2S,6R)-6-Amino-2-(thiophen-2-yl)-1,4-thiazepan-5-one

Introduction

CAS No. :	110221-26-6	MDL No. :	MFCD08458730
Formula :	C9H12N2OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JIKPFDXBWSSTCF-XPUUQOCRSA-N
M.W :	228.33	Pubchem ID :	13854088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.61
TPSA :	108.66 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	4.97 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (Ali) :	-2.18
Solubility :	1.52 mg/ml ; 0.00668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.16 mg/ml ; 0.00509 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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