19975-56-5|2-(Methylthio)-4,5-dihydrothiazole

Introduction

CAS No. :	19975-56-5	MDL No. :	MFCD00005312
Formula :	C4H7NS2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QFGRBBWYHIYNIB-UHFFFAOYSA-N
M.W :	133.24	Pubchem ID :	88324
Synonyms :		Chemical Name :	2-(Methylthio)-4,5-dihydrothiazole

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.42
TPSA :	62.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	5.23 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	0.838 mg/ml ; 0.00629 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	6.41 mg/ml ; 0.0481 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	3334
Hazard Statements:	H315-H318-H335	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