2-Chloro-5-methyl-1,3,4-thiadiazole

Introduction

CAS No. :	53645-94-6	MDL No. :	MFCD17170011
Formula :	C3H3ClN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPLGMBJDQYRJLJ-UHFFFAOYSA-N
M.W :	134.59	Pubchem ID :	12956469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.89
TPSA :	54.02 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.727 mg/ml ; 0.0054 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.489 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	1.73 mg/ml ; 0.0128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:
Precautionary Statements:	P301+P312+P330	UN#:
Hazard Statements:	H302	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