866040-66-6 Ethyl 5-(3-nitrophenyl)isoxazole-3-carboxylate

Introduction

CAS No. :	866040-66-6	MDL No. :	MFCD03848619
Formula :	C12H10N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSOVVOHZUNJEAK-UHFFFAOYSA-N
M.W :	262.22	Pubchem ID :	4355579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.85
TPSA :	98.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.217 mg/ml ; 0.000827 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0202 mg/ml ; 0.0000771 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0629 mg/ml ; 0.00024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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