NPs Basic Information
|
Name |
Dehydrofukinone
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| Molecular Formula | C15H22O | |
| IUPAC Name* |
(4aR,5S)-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
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| SMILES |
C[C@H]1CCCC2=CC(=O)C(=C(C)C)C[C@]12C
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| InChI |
InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m0/s1
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| InChIKey |
DZOKWSREAZGFFC-XHDPSFHLSA-N
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| Synonyms |
Dehydrofukinone; Isopetasan; 19598-45-9; 9,10-Dehydrofukinone; Fukinone, 9,10-dehydro-; FX7D1QL7L0; (4aR,5S)-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one; 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4a,5-dimethyl-3-(1-methylethylidene)-, (4ar-cis)-; UNII-FX7D1QL7L0; 3-DESOXYISOPETASOL; FUKINONE, DEHYDRO-; CHEMBL4279045; DTXSID50173258; EREMOPHILA-7(11),9-DIEN-8-ONE; Q27278243; 4a,5-Dimethyl-3-(1-methylethylidene)-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone #; 2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-4A,5-DIMETHYL-3-(1-METHYLETHYLIDENE)-, (4AR,5S)-
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|
| CAS | 19598-45-9 | |
| PubChem CID | 177072 | |
| ChEMBL ID | CHEMBL4279045 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 218.33 | ALogp: | 4.1 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.54 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.627 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.986 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.913 |
| 30% Bioavailability (F30%): | 0.591 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.069 | Plasma Protein Binding (PPB): | 94.15% |
| Volume Distribution (VD): | 1.41 | Fu: | 5.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.925 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.84 | CYP2C19-substrate: | 0.919 |
| CYP2C9-inhibitor: | 0.527 | CYP2C9-substrate: | 0.576 |
| CYP2D6-inhibitor: | 0.862 | CYP2D6-substrate: | 0.49 |
| CYP3A4-inhibitor: | 0.429 | CYP3A4-substrate: | 0.518 |
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ADMET: Excretion
| Clearance (CL): | 6.322 | Half-life (T1/2): | 0.704 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.542 |
| Drug-inuced Liver Injury (DILI): | 0.152 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.281 | Maximum Recommended Daily Dose: | 0.662 |
| Skin Sensitization: | 0.934 | Carcinogencity: | 0.792 |
| Eye Corrosion: | 0.646 | Eye Irritation: | 0.82 |
| 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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