IPAD-DB ID | C00593 |
Name | Chicago sky blue 6B |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 3 4 H 2 4 N 6 N a 4 O 1 6 S 4 |
Molecular Weight | 992.8 g/mol |
IUPAC Name | tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5, 7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1, 3-disulfonate |
InChI | InChI=1S/C34H28N6O16S4.4Na/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43, 44)45)13-27(59(49, 50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46, 47)48)14-28(60(52, 53)54)32(36)30(18)34(22)42;;;;/h3-14, 41-42H, 35-36H2, 1-2H3, (H, 43, 44, 45)(H, 46, 47, 48)(H, 49, 50, 51)(H, 52, 53, 54);;;;/q;4*+1/p-4 |
InChIKey | BPHHNXJPFPEJOF-UHFFFAOYSA-J |
Canonical SMILES | COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+] |
PubChem CID | 17460 |
DrugBank Accession Number | - |
CAS Registry Number | 259444 |
Molecular Weight(Computed by SwissADME) | 992.8 |
Hac(Computed by SwissADME) | 64 |
Volume(Computed by ADMETlab 2.0) | 773.212 |
Density(Computed by ADMETlab 2.0) | 1.164 |
nRing(Computed by ADMETlab 2.0) | 6 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 26 |
fChar(Computed by ADMETlab 2.0) | -4 |
nRig(Computed by ADMETlab 2.0) | 44 |
Flexibility(Computed by ADMETlab 2.0) | 0.25 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -5.757 |
LogD(Computed by ADMETlab 2.0) | 0.14 |
logP(Computed by ADMETlab 2.0) | 2.605 |
TPSA(Computed by SwissADME) | 422.72 |
Hbond Acceptor(Computed by SwissADME) | 20 |
Hbond Donor(Computed by SwissADME) | 4 |
Rotatable Bonds(Computed by SwissADME) | 11 |
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) | -9.83 |
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 |