Bis((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methyl)amine

Introduction

CAS No. :	1260811-27-5	MDL No. :	MFCD11043122
Formula :	C18H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WJYOGHXICMZTOQ-UHFFFAOYSA-N
M.W :	313.35	Pubchem ID :	91667908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.24
TPSA :	48.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.156 mg/ml ; 0.000497 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.41 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.82
Solubility :	0.000472 mg/ml ; 0.00000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

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