Isoxazol-3-amine

Introduction

CAS No. :	1750-42-1	MDL No. :	MFCD00038814
Formula :	C3H4N2O	Boiling Point :	-
Linear Structure Formula :	C3H2NO(NH2)	InChI Key :	-
M.W :	84.08	Pubchem ID :	-
Synonyms :	3-Aminoisoxazole

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	20.91
TPSA :	52.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	8.59 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	18.2 mg/ml ; 0.216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	14.3 mg/ml ; 0.17 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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