69812-29-9 2-Acetamido-4-methylthiazole-5-sulfonyl chloride

Introduction

CAS No. :	69812-29-9	MDL No. :	MFCD00005320
Formula :	C6H7ClN2O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXGKPRKPUCSEIL-UHFFFAOYSA-N
M.W :	254.71	Pubchem ID :	96951
Synonyms :		Chemical Name :	2-Acetamido-4-methylthiazole-5-sulfonyl chloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.48
TPSA :	112.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.42 mg/ml ; 0.00557 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.166 mg/ml ; 0.000653 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.618 mg/ml ; 0.00243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
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