2-(Methylthio)-5-nitropyrimidine

Introduction

CAS No. :	14001-70-8	MDL No. :	MFCD00127924
Formula :	C5H5N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APNBIRVIHOWZRZ-UHFFFAOYSA-N
M.W :	171.18	Pubchem ID :	258576
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.58
TPSA :	96.9 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-0.64
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.21 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (Ali) :	-2.5
Solubility :	0.542 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	5.1 mg/ml ; 0.0298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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