NPs Basic Information
|
Name |
(-)-Notoamide I
|
| Molecular Formula | C26H27N3O4 | |
| IUPAC Name* |
(1S,17R,19R)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-2,24,26-trione
|
|
| SMILES |
CC1(C=CC2=C(O1)C=CC3=C2NC4=C3C(=O)[C@@]56[C@@H](C4(C)C)C[C@]7(CCCN7C5=O)C(=O)N6)C
|
|
| InChI |
InChI=1S/C26H27N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-17-19(27-18(13)14)24(3,4)16-12-25-9-5-11-29(25)22(32)26(16,20(17)30)28-21(25)31/h6-8,10,16,27H,5,9,11-12H2,1-4H3,(H,28,31)/t16-,25-,26+/m1/s1
|
|
| InChIKey |
CDJZXTFDGOKTOT-MYFBNQOLSA-N
|
|
| Synonyms |
(-)-Notoamide I; J3.660.056J
|
|
| CAS | NA | |
| PubChem CID | 132487494 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 445.5 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.5 | Aromatic Rings: | 8 |
| Heavy Atoms: | 33 | QED Weighted: | 0.603 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.059 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.217 | 20% Bioavailability (F20%): | 0.185 |
| 30% Bioavailability (F30%): | 0.93 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.427 | Plasma Protein Binding (PPB): | 92.63% |
| Volume Distribution (VD): | 1.212 | Fu: | 3.87% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.2 | CYP1A2-substrate: | 0.679 |
| CYP2C19-inhibitor: | 0.874 | CYP2C19-substrate: | 0.88 |
| CYP2C9-inhibitor: | 0.932 | CYP2C9-substrate: | 0.897 |
| CYP2D6-inhibitor: | 0.831 | CYP2D6-substrate: | 0.251 |
| CYP3A4-inhibitor: | 0.954 | CYP3A4-substrate: | 0.936 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.842 | Half-life (T1/2): | 0.266 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.975 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.979 | Maximum Recommended Daily Dose: | 0.92 |
| Skin Sensitization: | 0.451 | Carcinogencity: | 0.951 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.897 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
Showing 1 to 10 of 10 entries