IPAD-DB ID | D00892 |
Name | 4,4'-diaminodiphenylmethane |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 3 H 1 4 N 2 |
Molecular Weight | 198.26 |
IUPAC Name | 4-[(4-aminophenyl)methyl]aniline |
InChI | InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 |
InChIKey | YBRVSVVVWCFQMG-UHFFFAOYSA-N |
Canonical SMILES | C1=CC(=CC=C1CC2=CC=C(C=C2)N)N |
PubChem CID | 7577 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Ki | - |
EC50 | - |
IC50 | - |
Inhibition | - |
Toxicity | - |
ROS(reactive oxygen species) | - |
Metal Chelating | - |
BBB(blood-brain barrier) | - |
Target Protein | Aβ |
Effects | - |
Research Models | - |
Ref. Link |
Molecular Weight(Computed by SwissADME) | 198.26 |
Hac(Computed by SwissADME) | 15 |
Volume(Computed by ADMETlab 2.0) | 222.466 |
Density(Computed by ADMETlab 2.0) | 0.891 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
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) | 0.167 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -2.353 |
LogD(Computed by ADMETlab 2.0) | 1.487 |
logP(Computed by ADMETlab 2.0) | 1.811 |
TPSA(Computed by SwissADME) | 52.04 |
Hbond Acceptor(Computed by SwissADME) | 0 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 2 |
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) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.38 |
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 |