N-Benzyl-2-(pyrimidin-4-ylamino)thiazole-4-carboxamide

Introduction

CAS No. :	1226056-71-8	MDL No. :
Formula :	C15H13N5OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOBKQCZBPPCLEG-UHFFFAOYSA-N
M.W :	311.36	Pubchem ID :	46209426
Synonyms :		Chemical Name :	N-Benzyl-2-(pyrimidin-4-ylamino)thiazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.07
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.73
TPSA :	108.04 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0872 mg/ml ; 0.00028 mol/l
Class :	Soluble
Log S (Ali) :	-4.47
Solubility :	0.0106 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000295 mg/ml ; 0.000000946 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

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