1159598-86-3 (4-Methylmorpholin-3-yl)methanol

Introduction

CAS No. :	1159598-86-3	MDL No. :	MFCD26792530
Formula :	C6H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WXGKNIRSXCAEEP-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	23541157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.9
TPSA :	32.7 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	-1.07
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.13
Solubility :	97.8 mg/ml ; 0.746 mol/l
Class :	Very soluble
Log S (Ali) :	0.52
Solubility :	434.0 mg/ml ; 3.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.02
Solubility :	126.0 mg/ml ; 0.964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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