Methyl 5-(3-nitrophenyl)isoxazole-3-carboxylate

Introduction

CAS No. :	517870-18-7	MDL No. :	MFCD03778971
Formula :	C11H8N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOVZTWUWELAMQM-UHFFFAOYSA-N
M.W :	248.19	Pubchem ID :	3251105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.04
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	0.09
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) :	-2.86
Solubility :	0.344 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0452 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.15 mg/ml ; 0.000605 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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