10316-00-4 4-Benzylmorpholine

Introduction

CAS No. :	10316-00-4	MDL No. :	MFCD00090503
Formula :	C11H15NO	Boiling Point :	-
Linear Structure Formula :	C6H5CH2NC4H8O	InChI Key :	GVWBJJLCTWNTRU-UHFFFAOYSA-N
M.W :	177.24	Pubchem ID :	249546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.42
TPSA :	12.47 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.27 mg/ml ; 0.00718 mol/l
Class :	Soluble
Log S (Ali) :	-1.45
Solubility :	6.25 mg/ml ; 0.0353 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.183 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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

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