N,N'-(1,3-Phenylenebis(methylene))bis(furan-2-carboxamide)

Introduction

CAS No. :	415694-42-7	MDL No. :	MFCD00977948
Formula :	C18H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSHVKTUXCUDDMV-UHFFFAOYSA-N
M.W :	324.33	Pubchem ID :	795748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.11
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.94
TPSA :	84.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.28 mg/ml ; 0.000864 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.135 mg/ml ; 0.000417 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.65
Solubility :	0.0000733 mg/ml ; 0.000000226 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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