4-(p-Tolylthio)thieno[2,3-c]pyridine-2-carboxamide

Introduction

CAS No. :	251992-66-2	MDL No. :	MFCD09038566
Formula :	C15H12N2OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQGWEXFLMJGCAL-UHFFFAOYSA-N
M.W :	300.40	Pubchem ID :	9839311
Synonyms :		Chemical Name :	4-(p-Tolylthio)thieno[2,3-c]pyridine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.25
TPSA :	109.52 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 :	Yes
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0161 mg/ml ; 0.0000536 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.49
Solubility :	0.000964 mg/ml ; 0.00000321 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000822 mg/ml ; 0.00000274 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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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