2,7-Bis(2-(Diethylamino)ethoxy)-9H-fluoren-9-one dihydrochloride

Introduction

CAS No. :	27591-69-1	MDL No. :	MFCD00134071
Formula :	C25H36Cl2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSVYJQAWONIOOU-UHFFFAOYSA-N
M.W :	483.47	Pubchem ID :	33958
Synonyms :	Tilorone (hydrochloride);Tilorone dihydrochloride;NSC 143969	Chemical Name :	2,7-Bis(2-(Diethylamino)ethoxy)-9H-fluoren-9-one dihydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	136.09
TPSA :	42.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.27
Log Po/w (WLOGP) :	5.94
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.27
Solubility :	0.000258 mg/ml ; 0.000000533 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000555 mg/ml ; 0.000000115 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000569 mg/ml ; 0.0000000118 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P308+P313-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335-H351	Packing Group:	N/A
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