Basic information about inhibitors

IPAD-DB ID	D00977
Name	5-methyl-1,10-phenanthroline
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 0 N 2
Molecular Weight	194.23
IUPAC Name	5-methyl-1,10-phenanthroline
InChI	InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3
InChIKey	UJAQYOZROIFQHO-UHFFFAOYSA-N
Canonical SMILES	CC1=CC2=C(C3=C1C=CC=N3)N=CC=C2
PubChem CID	72791
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)	194.23
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	211.273
Density(Computed by ADMETlab 2.0)	0.919
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	3
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)	-2.674
LogD(Computed by ADMETlab 2.0)	2.437

ADMET properties

logP(Computed by ADMETlab 2.0)	2.599
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)	-5.48

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