IPAD-DB ID | S00158 |
Name | 4-[4-(Benzhydryloxy)piperidino]butyl-4-(tert-butyl)benzoate |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 3 3 H 4 1 N O 3 |
Molecular Weight | 499.7 g/mol |
IUPAC Name | 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate |
InChI | InChI=1S/C33H41NO3/c1-33(2, 3)29-18-16-28(17-19-29)32(35)36-25-11-10-22-34-23-20-30(21-24-34)37-31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9, 12-19, 30-31H, 10-11, 20-25H2, 1-3H3 |
InChIKey | OZFZSZURBQGDFI-UHFFFAOYSA-N |
Canonical SMILES | CC(C)(C)C1=CC=C(C=C1)C(=O)OCCCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4 |
PubChem CID | 10300579 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 499.68 |
Hac(Computed by SwissADME) | 37 |
Volume(Computed by ADMETlab 2.0) | 556.101 |
Density(Computed by ADMETlab 2.0) | 0.898 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 25 |
Flexibility(Computed by ADMETlab 2.0) | 0.48 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -5.929 |
LogD(Computed by ADMETlab 2.0) | 5.07 |
logP(Computed by ADMETlab 2.0) | 6.952 |
TPSA(Computed by SwissADME) | 38.77 |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) | 12 |
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) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -3.82 |
Lipinski(Computed by SwissADME) | 1 |
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 |