IPAD-DB ID | S00172 |
Name | CBBR |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 4 5 H 4 4 N 3 N a O 7 S 2 |
Molecular Weight | 826.0 g/mol |
IUPAC Name | sodium;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2, 5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate |
InChI | InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49, 50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52, 53)54;/h7-30H, 4-6, 31-32H2, 1-3H3, (H2, 49, 50, 51, 52, 53, 54);/q;+1/p-1 |
InChIKey | NKLPQNGYXWVELD-UHFFFAOYSA-M |
Canonical SMILES | CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC.[Na+] |
PubChem CID | 61365 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 825.97 |
Hac(Computed by SwissADME) | 58 |
Volume(Computed by ADMETlab 2.0) | 815.666 |
Density(Computed by ADMETlab 2.0) | 0.984 |
nRing(Computed by ADMETlab 2.0) | 6 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 12 |
fChar(Computed by ADMETlab 2.0) | -1 |
nRig(Computed by ADMETlab 2.0) | 42 |
Flexibility(Computed by ADMETlab 2.0) | 0.357 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -6.844 |
LogD(Computed by ADMETlab 2.0) | 2.46 |
logP(Computed by ADMETlab 2.0) | 5.927 |
TPSA(Computed by SwissADME) | 158.67 |
Hbond Acceptor(Computed by SwissADME) | 7 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 15 |
GI Absorption(Computed by SwissADME) | Low |
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) | No |
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) | -5.71 |
Lipinski(Computed by SwissADME) | 2 |
Ghose(Computed by SwissADME) | 4 |
Veber(Computed by SwissADME) | 2 |
Egan(Computed by SwissADME) | 2 |
Muegge(Computed by SwissADME) | 3 |
Bioavailability Score(Computed by SwissADME) | 0.17 |