2-(Methylthio)benzo[d]thiazol-6-ol

Introduction

CAS No. :	74537-49-8	MDL No. :	MFCD14585416
Formula :	C8H7NOS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAQHORMPRYVLJX-UHFFFAOYSA-N
M.W :	197.28	Pubchem ID :	45077414
Synonyms :

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 :	1.0
Molar Refractivity :	53.36
TPSA :	86.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0967 mg/ml ; 0.00049 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0107 mg/ml ; 0.0000542 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.25 mg/ml ; 0.00127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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