5-Amino-3-(3-methoxyphenyl)isoxazole

Introduction

CAS No. :	119162-46-8	MDL No. :	MFCD07383035
Formula :	C10H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFZSBBXGHNWHSF-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	4669099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.84
TPSA :	61.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.59 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.536 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0565 mg/ml ; 0.000297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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