5-(2,4-Dihydroxy-5-isopropylphenyl)-N-ethyl-4-(4-(morpholinomethyl)phenyl)isoxazole-3-carboxamide

Introduction

CAS No. :	747412-49-3	MDL No. :	MFCD14635361
Formula :	C26H31N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDAZATDQFDPQBD-UHFFFAOYSA-N
M.W :	465.54	Pubchem ID :	135539077
Synonyms :	NVP-AUY922;AUY922;VER-52296	Chemical Name :	5-(2,4-Dihydroxy-5-isopropylphenyl)-N-ethyl-4-(4-(morpholinomethyl)phenyl)isoxazole-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	133.78
TPSA :	108.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00773 mg/ml ; 0.0000166 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.0016 mg/ml ; 0.00000345 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.19
Solubility :	0.0000302 mg/ml ; 0.0000000649 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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