2-(Chloromethyl)-1,3-benzothiazole

Introduction

CAS No. :	37859-43-1	MDL No. :	MFCD05664944
Formula :	C8H6ClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SERUZNHRWBXDOX-UHFFFAOYSA-N
M.W :	183.66	Pubchem ID :	304978
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.38
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0697 mg/ml ; 0.00038 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0519 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0188 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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