N-(2-((2-Methoxyphenyl)amino)-4'-methyl-[4,5'-bithiazol]-2'-yl)acetamide

Introduction

CAS No. :	315705-75-0	MDL No. :	MFCD02045222
Formula :	C16H16N4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZADCDCMLLGDCRM-UHFFFAOYSA-N
M.W :	360.45	Pubchem ID :	1117189
Synonyms :		Chemical Name :	N-(2-((2-Methoxyphenyl)amino)-4'-methyl-[4,5'-bithiazol]-2'-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.54
TPSA :	132.62 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0165 mg/ml ; 0.0000458 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.91
Solubility :	0.000448 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000265 mg/ml ; 0.000000736 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

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