NPs Basic Information
|
Name |
Penochalasin F
|
| Molecular Formula | C32H38N2O5 | |
| IUPAC Name* |
(1S,6R,7Z,9S,11Z,13R,14S,16R,17S,18R)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,21-trione
|
|
| SMILES |
C[C@H]/1C/C=C\[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@]2(C(=O)CCC(=O)[C@@H](/C(=C1)/C)O)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C
|
|
| InChI |
InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27-29,33,37H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7-,18-14-/t17-,19-,22-,24?,27-,28+,29-,31+,32-/m0/s1
|
|
| InChIKey |
NHUOPFQUMNXHQK-CVVPHCIWSA-N
|
|
| Synonyms |
Penochalasin F
|
|
| CAS | NA | |
| PubChem CID | 139583495 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 530.7 | ALogp: | 3.4 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 112.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 39 | QED Weighted: | 0.297 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.833 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.36 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.121 |
| 30% Bioavailability (F30%): | 0.687 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.951 | Plasma Protein Binding (PPB): | 93.61% |
| Volume Distribution (VD): | 0.425 | Fu: | 5.33% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.069 | CYP1A2-substrate: | 0.559 |
| CYP2C19-inhibitor: | 0.783 | CYP2C19-substrate: | 0.706 |
| CYP2C9-inhibitor: | 0.701 | CYP2C9-substrate: | 0.222 |
| CYP2D6-inhibitor: | 0.281 | CYP2D6-substrate: | 0.342 |
| CYP3A4-inhibitor: | 0.957 | CYP3A4-substrate: | 0.525 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.098 | Half-life (T1/2): | 0.709 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.277 | Human Hepatotoxicity (H-HT): | 0.305 |
| Drug-inuced Liver Injury (DILI): | 0.321 | AMES Toxicity: | 0.101 |
| Rat Oral Acute Toxicity: | 0.498 | Maximum Recommended Daily Dose: | 0.917 |
| Skin Sensitization: | 0.392 | Carcinogencity: | 0.333 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.928 |
——————————————————————————————————————————
*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