2-Ethylpyridine-4-carbothioamide

Introduction

CAS No. :	536-33-4	MDL No. :	MFCD00057361
Formula :	C8H10N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEOCXXJPGCBFJA-UHFFFAOYSA-N
M.W :	166.24	Pubchem ID :	2761171
Synonyms :	2-Ethylthioisonicotinamide;NSC 255115;Bayer 5312	Chemical Name :	2-Ethylpyridine-4-carbothioamide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.47
TPSA :	71.0 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.54 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.17 mg/ml ; 0.00704 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.416 mg/ml ; 0.0025 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	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