3-Morpholinobenzyl Alcohol

Introduction

CAS No. :	145127-38-4	MDL No. :	MFCD07772812
Formula :	C11H15NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MXBVALXTJZMIJB-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	7162074
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.3
TPSA :	32.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.96 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	11.8 mg/ml ; 0.0612 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.741 mg/ml ; 0.00384 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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