3,5-Dimethylisoxazol-4-amine

Introduction

CAS No. :	31329-64-3	MDL No. :	MFCD02681972
Formula :	C5H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INSUSOZBMWJGDG-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	182040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.84
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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	5.54 mg/ml ; 0.0494 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	7.89 mg/ml ; 0.0704 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	2.86 mg/ml ; 0.0255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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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