586409-05-4 6-Methylthiazolo[4,5-b]pyridine-2-thiol

Introduction

CAS No. :	586409-05-4	MDL No. :	MFCD13195716
Formula :	C7H6N2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQKFYKUTORZZLB-UHFFFAOYSA-N
M.W :	182.27	Pubchem ID :	17862716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.63
TPSA :	92.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.131 mg/ml ; 0.000717 mol/l
Class :	Soluble
Log S (Ali) :	-4.08
Solubility :	0.015 mg/ml ; 0.0000824 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.146 mg/ml ; 0.000804 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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