4-Benzyl-2-(chloromethyl)homomorpholine

Introduction

CAS No. :	129482-45-7	MDL No. :	MFCD11975786
Formula :	C13H18ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMNCXGQXIYXQLC-UHFFFAOYSA-N
M.W :	239.74	Pubchem ID :	10399365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.83
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.29 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	1.19 mg/ml ; 0.00497 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0207 mg/ml ; 0.0000863 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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