5-(Methylthio)thiazol-2-amine

Introduction

CAS No. :	99171-11-6	MDL No. :	MFCD09943153
Formula :	C4H6N2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVLWIPGOGRZZEA-UHFFFAOYSA-N
M.W :	146.23	Pubchem ID :	351678
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.24
TPSA :	92.45 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.28 mg/ml ; 0.00878 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.147 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	5.68 mg/ml ; 0.0388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	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