(S)-3-Methylmorpholine hydrochloride

Introduction

CAS No. :	1022094-03-6	MDL No. :	MFCD18382512
Formula :	C5H12ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSOCQCWIEBVSLF-JEDNCBNOSA-N
M.W :	137.61	Pubchem ID :	53486469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	38.8
TPSA :	21.26 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 :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	10.7 mg/ml ; 0.0778 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	28.6 mg/ml ; 0.208 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	19.0 mg/ml ; 0.138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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