5-Methylisoxazol-3-amine

Introduction

CAS No. :	1072-67-9	MDL No. :	MFCD00003155
Formula :	C4H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKPXGNGUVSHWQQ-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	66172
Synonyms :	5-Methyl-1,2-oxazol-3-amine

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.87
TPSA :	52.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	8.57 mg/ml ; 0.0874 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	16.3 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.18
Solubility :	6.42 mg/ml ; 0.0655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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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