4-Aminotetrahydro-2H-thiopyran 1,1-dioxide

Introduction

CAS No. :	210240-20-3	MDL No. :	MFCD09540491
Formula :	C5H11NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KZKYCKOUODFYBV-UHFFFAOYSA-N
M.W :	149.21	Pubchem ID :	418808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.71
TPSA :	68.54 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) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	79.4 mg/ml ; 0.532 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	98.3 mg/ml ; 0.659 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	38.9 mg/ml ; 0.261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	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