Tetrahydro-1,4-thiazepan-5-one

Introduction

CAS No. :	2896-98-2	MDL No. :	MFCD11111966
Formula :	C5H9NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBUWZZKYXPWDGO-UHFFFAOYSA-N
M.W :	131.20	Pubchem ID :	286337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.54
TPSA :	54.4 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	33.7 mg/ml ; 0.257 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	33.7 mg/ml ; 0.257 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	6.84 mg/ml ; 0.0521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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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