(3,5-Dimethylisoxazol-4-yl)methanamine

Introduction

CAS No. :	131052-47-6	MDL No. :	MFCD06213033
Formula :	C6H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXRIJWLNQSZJTG-UHFFFAOYSA-N
M.W :	126.16	Pubchem ID :	11018874
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.11
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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	13.0 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	26.6 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.21 mg/ml ; 0.00962 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	3267
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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