2-Chloro-6-(difluoromethoxy)benzo[d]thiazole

Introduction

CAS No. :	1261786-73-5	MDL No. :	MFCD18415609
Formula :	C8H4ClF2NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTZJIDNYUNWXMN-UHFFFAOYSA-N
M.W :	235.64	Pubchem ID :	118999108
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.22
TPSA :	50.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	4.66
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00619 mg/ml ; 0.0000263 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.44
Solubility :	0.000847 mg/ml ; 0.00000359 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0271 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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