N-(3-(1H-Imidazol-1-yl)propyl)-5-(furan-2-yl)isoxazole-3-carboxamide

Introduction

CAS No. :	909089-13-0	MDL No. :	MFCD14733081
Formula :	C14H14N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQXINDBPUDNMPE-UHFFFAOYSA-N
M.W :	286.29	Pubchem ID :	16003447
Synonyms :	Wnt Agonist II	Chemical Name :	N-(3-(1H-Imidazol-1-yl)propyl)-5-(furan-2-yl)isoxazole-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.21
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.38
TPSA :	86.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.81 mg/ml ; 0.00634 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.77 mg/ml ; 0.00617 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00559 mg/ml ; 0.0000195 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.1

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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