N-(Dibenzo[b,d]furan-3-yl)-5-nitrofuran-2-carboxamide

Introduction

CAS No. :	329198-87-0	MDL No. :	MFCD01146392
Formula :	C17H10N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URUVDCCYSJEGQQ-UHFFFAOYSA-N
M.W :	322.27	Pubchem ID :	2866412
Synonyms :	STING inhibitor C-178	Chemical Name :	N-(Dibenzo[b,d]furan-3-yl)-5-nitrofuran-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.02
TPSA :	101.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.00663 mg/ml ; 0.0000206 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.89
Solubility :	0.000416 mg/ml ; 0.00000129 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000286 mg/ml ; 0.000000887 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

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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