tert-Butyl (4-bromo-5-formylthiazol-2-yl)carbamate

Introduction

CAS No. :	944805-17-8	MDL No. :	MFCD18836517
Formula :	C9H11BrN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYXJVZYNONJDLM-UHFFFAOYSA-N
M.W :	307.16	Pubchem ID :	45117881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.45
TPSA :	96.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.144 mg/ml ; 0.00047 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.0138 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.285 mg/ml ; 0.000929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

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