4-Hydroxy-3-(2'-hydroxy-[1,1'-biphenyl]-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile

Introduction

CAS No. :	844499-71-4	MDL No. :	MFCD11977269
Formula :	C20H12N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTESJDQKVOEUOY-UHFFFAOYSA-N
M.W :	360.39	Pubchem ID :	54708532
Synonyms :		Chemical Name :	4-Hydroxy-3-(2'-hydroxy-[1,1'-biphenyl]-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.08
TPSA :	125.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	5.34
Consensus Log Po/w :	3.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00275 mg/ml ; 0.00000764 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.43
Solubility :	0.000135 mg/ml ; 0.000000373 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.8
Solubility :	0.000057 mg/ml ; 0.000000158 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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