Basic information about inhibitors

IPAD-DB ID	D00131
Name	1,10-phenanthroline
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 2 H 8 N 2
Molecular Weight	180.20
IUPAC Name	1,10-phenanthroline
InChI	InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
InChIKey	DGEZNRSVGBDHLK-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1
PubChem CID	1318
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	180.21
Hac(Computed by SwissADME)	14
Volume(Computed by ADMETlab 2.0)	193.977
Density(Computed by ADMETlab 2.0)	0.928
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	16
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.989
LogD(Computed by ADMETlab 2.0)	1.951

ADMET properties

logP(Computed by ADMETlab 2.0)	1.913
TPSA(Computed by SwissADME)	25.78
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.14

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55