5-(3-Nitrophenyl)isoxazole-3-carboxylic acid

Introduction

CAS No. :	199601-80-4	MDL No. :	MFCD11217082
Formula :	C10H6N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UADDGBIOHFWIDV-UHFFFAOYSA-N
M.W :	234.17	Pubchem ID :	10489845
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.72
TPSA :	109.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	-0.4
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.517 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0551 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.712 mg/ml ; 0.00304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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