2-(3,4-Bis(4-methoxyphenyl)isoxazol-5-yl)acetic acid

Introduction

CAS No. :	78967-07-4	MDL No. :	MFCD00712149
Formula :	C19H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJEIHHYCDCTAAH-UHFFFAOYSA-N
M.W :	339.34	Pubchem ID :	4237
Synonyms :	N-22	Chemical Name :	2-(3,4-Bis(4-methoxyphenyl)isoxazol-5-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.16
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.9
TPSA :	81.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	2.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0336 mg/ml ; 0.0000991 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.0111 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000181 mg/ml ; 0.000000532 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine