2-(Methylthio)benzo[d]thiazole

Introduction

CAS No. :	615-22-5	MDL No. :	MFCD00005784
Formula :	C8H7NS2	Boiling Point :	-
Linear Structure Formula :	CH3S(CSC6H4N)	InChI Key :	UTBVIMLZIRIFFR-UHFFFAOYSA-N
M.W :	181.28	Pubchem ID :	11989
Synonyms :		Chemical Name :	2-(Methylthio)benzo[d]thiazole

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 :	51.34
TPSA :	66.43 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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0589 mg/ml ; 0.000325 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.011 mg/ml ; 0.000061 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0619 mg/ml ; 0.000341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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

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