N-(4-Bromo-6-methylbenzo[d]thiazol-2-yl)-2-(2,3-dihydrobenzofuran-5-yl)acetamide

Introduction

CAS No. :	2216753-63-6	MDL No. :	N/A
Formula :	C18H15BrN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTGIMOIHUXPIJC-UHFFFAOYSA-N
M.W :	403.29	Pubchem ID :	133080677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.43
TPSA :	79.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	5.78
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00161 mg/ml ; 0.00000399 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.93
Solubility :	0.000473 mg/ml ; 0.00000117 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.34
Solubility :	0.0000183 mg/ml ; 0.0000000455 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.98

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