NPs Basic Information
|
Name |
Bipolarisorokin K
|
| Molecular Formula | C19H28O5 | |
| IUPAC Name* |
8-(3-hydroxy-4-methoxy-4-oxobut-1-enyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carboxylicacid
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|
| SMILES |
COC(=O)C(O)C=CC1C2C(C(=O)O)=C(C)C1(C)CCC2C(C)C
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| InChI |
InChI=1S/C19H28O5/c1-10(2)12-8-9-19(4)11(3)15(17(21)22)16(12)13(19)6-7-14(20)18(23)24-5/h6-7,10,12-14,16,20H,8-9H2,1-5H3,(H,21,22)/b7-6+/t12-,13+,14-,16+,19+/m1/s1
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| InChIKey |
CJNBWUFCWNSWRD-KGZRXOCJSA-N
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|
| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 336.43 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.853 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.684 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.865 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 93.69% |
| Volume Distribution (VD): | 0.318 | Fu: | 3.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.852 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.754 |
| CYP2C9-inhibitor: | 0.343 | CYP2C9-substrate: | 0.377 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.198 |
| CYP3A4-inhibitor: | 0.097 | CYP3A4-substrate: | 0.472 |
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ADMET: Excretion
| Clearance (CL): | 6.619 | Half-life (T1/2): | 0.364 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.223 |
| Drug-inuced Liver Injury (DILI): | 0.795 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.122 | Maximum Recommended Daily Dose: | 0.045 |
| Skin Sensitization: | 0.094 | Carcinogencity: | 0.075 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.044 |
| Respiratory Toxicity: | 0.76 |
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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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