Ethyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate

Introduction

CAS No. :	54368-61-5	MDL No. :	MFCD00831638
Formula :	C7H5Cl2N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXMOEGSGXAUCNZ-UHFFFAOYSA-N
M.W :	266.04	Pubchem ID :	2761044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.96
TPSA :	97.9 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.219 mg/ml ; 0.000824 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0163 mg/ml ; 0.0000614 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.475 mg/ml ; 0.00179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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