IPAD-DB ID | S00843 |
Name | N-(6-Phenylcarbamoyl-benzothiazol-2-yl)-terephthalamic acid methyl ester |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 3 H 1 7 N 3 O 4 S |
Molecular Weight | 431.5 g/mol |
IUPAC Name | methyl 4-[[6-(phenylcarbamoyl)-1, 3-benzothiazol-2-yl]carbamoyl]benzoate |
InChI | InChI=1S/C23H17N3O4S/c1-30-22(29)15-9-7-14(8-10-15)20(27)26-23-25-18-12-11-16(13-19(18)31-23)21(28)24-17-5-3-2-4-6-17/h2-13H, 1H3, (H, 24, 28)(H, 25, 26, 27) |
InChIKey | UQKNWKDPYJSLJM-UHFFFAOYSA-N |
Canonical SMILES | COC(=O)C1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NC4=CC=CC=C4 |
PubChem CID | 1092394 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 431.46 |
Hac(Computed by SwissADME) | 31 |
Volume(Computed by ADMETlab 2.0) | 424.525 |
Density(Computed by ADMETlab 2.0) | 1.015 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 8 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 26 |
Flexibility(Computed by ADMETlab 2.0) | 0.269 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -4.814 |
LogD(Computed by ADMETlab 2.0) | 3.386 |
logP(Computed by ADMETlab 2.0) | 3.949 |
TPSA(Computed by SwissADME) | 125.63 |
Hbond Acceptor(Computed by SwissADME) | 5 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 8 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.92 |
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 |