N-(4-(2-Ethyl-4-(m-tolyl)thiazol-5-yl)pyridin-2-yl)benzamide

Introduction

CAS No. :	303162-79-0	MDL No. :	MFCD17012805
Formula :	C24H21N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEKAIDKUDLCBRU-UHFFFAOYSA-N
M.W :	399.51	Pubchem ID :	9952773
Synonyms :		Chemical Name :	N-(4-(2-Ethyl-4-(m-tolyl)thiazol-5-yl)pyridin-2-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.73
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	5.8
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	6.68
Consensus Log Po/w :	5.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.02
Solubility :	0.000384 mg/ml ; 0.000000962 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.08
Solubility :	0.0000335 mg/ml ; 0.0000000838 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.57
Solubility :	0.000000106 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.54

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