3-Amino-5-tert-butylisoxazole

Introduction

CAS No. :	55809-36-4	MDL No. :	MFCD00055620
Formula :	C7H12N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	140.18	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.18
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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.11 mg/ml ; 0.00789 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.51 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.21 mg/ml ; 0.00865 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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