4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde

Introduction

CAS No. :	33097-11-9	MDL No. :	MFCD00194954
Formula :	C6H4Cl2N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRHGOAKYYORQGQ-UHFFFAOYSA-N
M.W :	223.08	Pubchem ID :	4614004
Synonyms :		Chemical Name :	4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.16
TPSA :	68.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.227 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0699 mg/ml ; 0.000313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.102 mg/ml ; 0.000458 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	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