2-Chloro-6-methoxybenzo[d]thiazole

Introduction

CAS No. :	2605-14-3	MDL No. :	MFCD00671510
Formula :	C8H6ClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVUFTABOJFRHSU-UHFFFAOYSA-N
M.W :	199.66	Pubchem ID :	273132
Synonyms :		Chemical Name :	2-Chloro-6-methoxybenzo[d]thiazole

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.12
TPSA :	50.36 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) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0249 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.00694 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0382 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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