IPAD-DB ID | S00022 |
Name | WW |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 2 H 2 2 N 4 O 3 |
Molecular Weight | 390.4 g/mol |
IUPAC Name | (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid |
InChI | InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8, 11-12, 17, 20, 24-25H, 9-10, 23H2, (H, 26, 27)(H, 28, 29)/t17-, 20-/m0/s1 |
InChIKey | NQIHMZLGCZNZBN-PXNSSMCTSA-N |
Canonical SMILES | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N |
PubChem CID | 88656 |
DrugBank Accession Number | - |
CAS Registry Number | 20696-60-0 |
Molecular Weight(Computed by SwissADME) | 390.44 |
Hac(Computed by SwissADME) | 29 |
Volume(Computed by ADMETlab 2.0) | 398.835 |
Density(Computed by ADMETlab 2.0) | 0.978 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 7 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 22 |
Flexibility(Computed by ADMETlab 2.0) | 0.364 |
Stero Centers(Computed by ADMETlab 2.0) | 2 |
LogS(Computed by ADMETlab 2.0) | -3.046 |
LogD(Computed by ADMETlab 2.0) | 1.193 |
logP(Computed by ADMETlab 2.0) | 1.293 |
TPSA(Computed by SwissADME) | 124 |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 5 |
Rotatable Bonds(Computed by SwissADME) | 8 |
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) | -8.87 |
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 |