IPAD-DB ID | S00140 |
Name | N1-((7-Methoxybenzo[d][1, 3]dioxol-5-yl)methyl)-N8-(1, 2, 3, 4-tetrahydroacridin-9-yl)octane-1, 8-diamine |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 3 0 H 3 9 N 3 O 3 |
Molecular Weight | 489.6 g/mol |
IUPAC Name | N-[(7-methoxy-1, 3-benzodioxol-5-yl)methyl]-N'-(1, 2, 3, 4-tetrahydroacridin-9-yl)octane-1, 8-diamine |
InChI | InChI=1S/C30H39N3O3/c1-34-27-18-22(19-28-30(27)36-21-35-28)20-31-16-10-4-2-3-5-11-17-32-29-23-12-6-8-14-25(23)33-26-15-9-7-13-24(26)29/h6, 8, 12, 14, 18-19, 31H, 2-5, 7, 9-11, 13, 15-17, 20-21H2, 1H3, (H, 32, 33) |
InChIKey | PCCYWPGFORINEA-UHFFFAOYSA-N |
Canonical SMILES | COC1=CC(=CC2=C1OCO2)CNCCCCCCCCNC3=C4CCCCC4=NC5=CC=CC=C53 |
PubChem CID | 51346906 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 489.65 |
Hac(Computed by SwissADME) | 36 |
Volume(Computed by ADMETlab 2.0) | 522.923 |
Density(Computed by ADMETlab 2.0) | 0.936 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 14 |
nHet(Computed by ADMETlab 2.0) | 6 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 27 |
Flexibility(Computed by ADMETlab 2.0) | 0.444 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -5.789 |
LogD(Computed by ADMETlab 2.0) | 3.881 |
logP(Computed by ADMETlab 2.0) | 6.667 |
TPSA(Computed by SwissADME) | 64.64 |
Hbond Acceptor(Computed by SwissADME) | 5 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 13 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | Yes |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -4.49 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 4 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |