(4-(Morpholinomethyl)phenyl)methanamine

Introduction

CAS No. :	91271-84-0	MDL No. :	MFCD05664410
Formula :	C12H18N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OTMQHFNPBREFIL-UHFFFAOYSA-N
M.W :	206.28	Pubchem ID :	2795501
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) :	2.26
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 :	1.15

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 :	1.44

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine