6-Methoxybenzo[d]thiazole-2(3H)-thione

Introduction

CAS No. :	2182-73-2	MDL No. :	MFCD22003314
Formula :	C8H7NOS2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WBKYNVBTKLKJBG-UHFFFAOYSA-N
M.W :	197.28	Pubchem ID :	11401345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.5
TPSA :	85.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	4.7
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.175 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0303 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.121 mg/ml ; 0.000614 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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