31437-05-5 1-(Pyrazin-2-yl)thiourea

Introduction

CAS No. :	31437-05-5	MDL No. :	MFCD04971717
Formula :	C5H6N4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWGSSYKLXJRVDA-UHFFFAOYSA-N
M.W :	154.19	Pubchem ID :	2771013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.84
TPSA :	95.92 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	12.0 mg/ml ; 0.078 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.19 mg/ml ; 0.0272 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	5.08 mg/ml ; 0.033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
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