N-Benzylfuran-2-carboxamide

Introduction

CAS No. :	10354-48-0	MDL No. :	MFCD00452988
Formula :	C12H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYUWFNHEYUYCHX-UHFFFAOYSA-N
M.W :	201.22	Pubchem ID :	347531
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.19
TPSA :	42.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.627 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.971 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00583 mg/ml ; 0.000029 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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