2-Bromo-6,7-dihydrothiazolo[5,4-c]pyridin-4(5H)-one

Introduction

CAS No. :	1035219-96-5	MDL No. :	MFCD14706758
Formula :	C6H5BrN2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FUSXFJPOPDRDHZ-UHFFFAOYSA-N
M.W :	233.09	Pubchem ID :	52988181
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.58
TPSA :	70.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.501 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.416 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.278 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
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