(S)-4-Benzyl-2-(hydroxymethyl)morpholine

Introduction

CAS No. :	132073-82-6	MDL No. :	MFCD10698663
Formula :	C12H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQNIKIMRIXHNFF-LBPRGKRZSA-N
M.W :	207.27	Pubchem ID :	736507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.39
TPSA :	32.7 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.06 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	19.0 mg/ml ; 0.0918 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.529 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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