NPs Basic Information
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Name |
Talarolutin B
|
| Molecular Formula | C21H32O5 | |
| IUPAC Name* |
(1R,2S,3S,5R,7S,10R,14R)-3,5-dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one
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| SMILES |
C[C@@H]1CC(=O)C2=C(O1)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)([C@H](C[C@H](C4(C)C)O)O)C)C
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| InChI |
InChI=1S/C21H32O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-17,23-24H,6-10H2,1-5H3/t11-,14+,15+,16-,17+,20-,21+/m1/s1
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| InChIKey |
IUVZTUKGYOYDHT-XMEPTYLDSA-N
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| Synonyms |
alarolutin B; Talarolutin B; J3.580.495A
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|
| CAS | NA | |
| PubChem CID | 132529126 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 364.5 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.685 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.672 | MDCK Permeability: | 0.00008390 |
| Pgp-inhibitor: | 0.948 | Pgp-substrate: | 0.891 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.676 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.81 | Plasma Protein Binding (PPB): | 57.09% |
| Volume Distribution (VD): | 0.729 | Fu: | 50.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.091 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.431 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.047 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.048 |
| CYP3A4-inhibitor: | 0.154 | CYP3A4-substrate: | 0.385 |
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ADMET: Excretion
| Clearance (CL): | 7.192 | Half-life (T1/2): | 0.45 |
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ADMET: Toxicity
| hERG Blockers: | 0.061 | Human Hepatotoxicity (H-HT): | 0.312 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.785 | Maximum Recommended Daily Dose: | 0.983 |
| Skin Sensitization: | 0.396 | Carcinogencity: | 0.16 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.972 |
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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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