NPs Basic Information
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Name |
Chermesin A
|
| Molecular Formula | C24H36O3 | |
| IUPAC Name* |
(3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one
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| SMILES |
C[C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4(C(=CC(=O)C(=C4O3)C)C)C)(CC[C@@H](C2(C)C)O)C
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| InChI |
InChI=1S/C24H36O3/c1-14-8-9-18-21(4,5)19(26)10-11-23(18,7)24(14)13-22(6)15(2)12-17(25)16(3)20(22)27-24/h12,14,18-19,26H,8-11,13H2,1-7H3/t14-,18-,19-,22+,23-,24-/m0/s1
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| InChIKey |
QSKNABACZZQUJZ-HIRZNULXSA-N
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| Synonyms |
Chermesin A; CHEMBL4542095
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|
| CAS | NA | |
| PubChem CID | 139048358 | |
| ChEMBL ID | CHEMBL4542095 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 372.5 | ALogp: | 4.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.848 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.982 |
| 30% Bioavailability (F30%): | 0.943 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.469 | Plasma Protein Binding (PPB): | 89.62% |
| Volume Distribution (VD): | 1.854 | Fu: | 9.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.063 | CYP1A2-substrate: | 0.704 |
| CYP2C19-inhibitor: | 0.421 | CYP2C19-substrate: | 0.893 |
| CYP2C9-inhibitor: | 0.514 | CYP2C9-substrate: | 0.06 |
| CYP2D6-inhibitor: | 0.604 | CYP2D6-substrate: | 0.067 |
| CYP3A4-inhibitor: | 0.941 | CYP3A4-substrate: | 0.709 |
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ADMET: Excretion
| Clearance (CL): | 13.912 | Half-life (T1/2): | 0.13 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.573 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.888 | Maximum Recommended Daily Dose: | 0.932 |
| Skin Sensitization: | 0.564 | Carcinogencity: | 0.923 |
| Eye Corrosion: | 0.219 | Eye Irritation: | 0.042 |
| Respiratory Toxicity: | 0.945 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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