(3aR,5R,6S,7R,7aR)-2-(Ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,

Introduction

CAS No. :	1009816-48-1	MDL No. :	MFCD15144964
Formula :	C9H16N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	248.30	Pubchem ID :	-
Synonyms :		Chemical Name :	(3aR,5R,6S,7R,7aR)-2-(Ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	63.12
TPSA :	119.61 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.94
Log Po/w (WLOGP) :	-1.87
Log Po/w (MLOGP) :	-1.49
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	63.9 mg/ml ; 0.257 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	20.3 mg/ml ; 0.0817 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.2
Solubility :	392.0 mg/ml ; 1.58 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	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