Basic information about inhibitors

IPAD-DB ID	D00929
Name	4-methyl-N1-(3-phenylpropyl)benzene-1,2-diamine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 6 H 2 0 N 2
Molecular Weight	240.34
IUPAC Name	4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine
InChI	InChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3
InChIKey	YMFNPBSZFWXMAD-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C=C1)NCCCC2=CC=CC=C2)N
PubChem CID	16760588
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	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	240.34
Hac(Computed by SwissADME)	18
Volume(Computed by ADMETlab 2.0)	274.354
Density(Computed by ADMETlab 2.0)	0.875
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	2
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.417
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.279
LogD(Computed by ADMETlab 2.0)	3.52

ADMET properties

logP(Computed by ADMETlab 2.0)	3.516
TPSA(Computed by SwissADME)	38.05
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5

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)	0
Bioavailability Score(Computed by SwissADME)	0.55