(S)-Morpholin-3-ylmethanol

Introduction

CAS No. :	211053-50-8	MDL No. :	MFCD06799480
Formula :	C5H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCDFBOLUCCNTDQ-YFKPBYRVSA-N
M.W :	117.15	Pubchem ID :	1514268
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.0
TPSA :	41.49 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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-1.2
Log Po/w (WLOGP) :	-1.41
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	-0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.26
Solubility :	211.0 mg/ml ; 1.8 mol/l
Class :	Highly soluble
Log S (Ali) :	0.82
Solubility :	779.0 mg/ml ; 6.65 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	55.2 mg/ml ; 0.471 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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