(2S,5S)-2,5-Dimethylmorpholine hydrochloride

Introduction

CAS No. :	1820580-79-7	MDL No. :	MFCD22199176
Formula :	C6H14ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIHUHFHYLUKRBX-GEMLJDPKSA-N
M.W :	151.63	Pubchem ID :	72207238
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.61
TPSA :	21.26 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.04
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) :	-1.47
Solubility :	5.18 mg/ml ; 0.0341 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	11.3 mg/ml ; 0.0743 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	13.9 mg/ml ; 0.0914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H312-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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