(5-Methylisoxazol-3-yl)methanamine hydrochloride

Introduction

CAS No. :	1050590-34-5	MDL No. :	MFCD00464228
Formula :	C5H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	148.59	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.11
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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	5.97 mg/ml ; 0.0402 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	11.2 mg/ml ; 0.0756 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	3.63 mg/ml ; 0.0244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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

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