338464-48-5 (R)-Isoxazolidin-4-ol hydrochloride

Introduction

CAS No. :	338464-48-5	MDL No. :	MFCD20483792
Formula :	C3H8ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLCWGQYEQKYRDO-AENDTGMFSA-N
M.W :	125.55	Pubchem ID :	66853731
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.35
TPSA :	41.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	40.4 mg/ml ; 0.322 mol/l
Class :	Very soluble
Log S (Ali) :	-0.21
Solubility :	76.5 mg/ml ; 0.61 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.4
Solubility :	318.0 mg/ml ; 2.53 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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