1H-Imidazo[4,5-b]pyridine-2(3H)-thione

Introduction

CAS No. :	29448-81-5	MDL No. :	MFCD00022663
Formula :	C6H5N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZLYRPVTXHARSPL-UHFFFAOYSA-N
M.W :	151.19	Pubchem ID :	729246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.28
TPSA :	76.56 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	2.92 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.75 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.354 mg/ml ; 0.00234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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

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