(2-(p-Tolyloxy)phenyl)methanamine hydrochloride

Introduction

CAS No. :	1171318-10-7	MDL No. :	MFCD03840021
Formula :	C14H16ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMVXIOJPNLJZRD-UHFFFAOYSA-N
M.W :	249.74	Pubchem ID :	17749845
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.56
TPSA :	35.25 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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0315 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.032 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00201 mg/ml ; 0.00000805 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
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