2-Morpholin-4-ylmethylbenzylamine

Introduction

CAS No. :	91271-82-8	MDL No. :	MFCD06655814
Formula :	C12H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMFAEZHWSZZJOA-UHFFFAOYSA-N
M.W :	206.28	Pubchem ID :	4962390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.09
TPSA :	38.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	6.61 mg/ml ; 0.0321 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	31.5 mg/ml ; 0.153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.188 mg/ml ; 0.000912 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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

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