4-Hydroxy-2-(methylthio)pyrimidine-5-carbonitrile

Introduction

CAS No. :	89487-99-0	MDL No. :	MFCD00194951
Formula :	C6H5N3OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XTLKENCFQIAAJK-UHFFFAOYSA-N
M.W :	167.19	Pubchem ID :	2727863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.29
TPSA :	94.84 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	8.21 mg/ml ; 0.0491 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	3.35 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.22 mg/ml ; 0.00731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-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