IPAD-DB ID | S00009 |
Name | 4-(3-(Dimethylamino)propylamino)-7H-dibenzo[de, h]quinolin-7-one |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 1 H 2 1 N 3 O |
Molecular Weight | 331.4 g/mol |
IUPAC Name | 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02, 7.013, 17]heptadeca-1(16), 2, 4, 6, 9(17), 10, 12, 14-octaen-8-one |
InChI | InChI=1S/C21H21N3O/c1-24(2)13-5-11-22-18-9-8-17-19-16(18)10-12-23-20(19)14-6-3-4-7-15(14)21(17)25/h3-4, 6-10, 12, 22H, 5, 11, 13H2, 1-2H3 |
InChIKey | ZBMIZTIAZBZING-UHFFFAOYSA-N |
Canonical SMILES | CN(C)CCCNC1=C2C=CN=C3C2=C(C=C1)C(=O)C4=CC=CC=C43 |
PubChem CID | 52953208 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 331.41 |
Hac(Computed by SwissADME) | 25 |
Volume(Computed by ADMETlab 2.0) | 355.599 |
Density(Computed by ADMETlab 2.0) | 0.931 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 16 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 21 |
Flexibility(Computed by ADMETlab 2.0) | 0.238 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -4.799 |
LogD(Computed by ADMETlab 2.0) | 2.938 |
logP(Computed by ADMETlab 2.0) | 3.705 |
TPSA(Computed by SwissADME) | 45.23 |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 5 |
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) | 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) | -5.73 |
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 |