N,N-Dimethyl-1-(morpholin-2-yl)methanamine

Introduction

CAS No. :	122894-56-8	MDL No. :	MFCD03990577
Formula :	C7H16N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KNCQHMMKDOIHRT-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	3401489
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.35
TPSA :	24.5 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	71.3 mg/ml ; 0.494 mol/l
Class :	Very soluble
Log S (Ali) :	0.42
Solubility :	381.0 mg/ml ; 2.64 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	13.1 mg/ml ; 0.0906 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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