4-Chloro-6-methoxy-2-(methylsulfonyl)pyrimidine

Introduction

CAS No. :	89466-55-7	MDL No. :	MFCD10574963
Formula :	C6H7ClN2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DMNJKRNLPLOTAG-UHFFFAOYSA-N
M.W :	222.65	Pubchem ID :	13729225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.63
TPSA :	77.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.83 mg/ml ; 0.00822 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.23 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.428 mg/ml ; 0.00192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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