3-(3-Nitrophenyl)isoxazol-5-amine

Introduction

CAS No. :	887591-64-2	MDL No. :	MFCD07383079
Formula :	C9H7N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGNUZXQASHTALT-UHFFFAOYSA-N
M.W :	205.17	Pubchem ID :	20983345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.17
TPSA :	97.87 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.689 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.138 mg/ml ; 0.000671 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.337 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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

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