NPs Basic Information
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Name |
9-Isopropyl-1-methyl-2-methylene-5-oxatricyclo[5.4.0.0(3,8)]undecane
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| Molecular Formula | C15H24O | |
| IUPAC Name* |
1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecane
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|
| SMILES |
CC(C)C1CCC2(C3C1C(C2=C)COC3)C
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|
| InChI |
InChI=1S/C15H24O/c1-9(2)11-5-6-15(4)10(3)12-7-16-8-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3
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|
| InChIKey |
KDKRHPHEWUSWKM-UHFFFAOYSA-N
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|
| Synonyms |
9-Isopropyl-1-methyl-2-methylene-5-oxatricyclo[5.4.0.0(3,8)]undecane
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|
| CAS | NA | |
| PubChem CID | 562067 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 220.35 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.601 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.62 | MDCK Permeability: | 0.00002810 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.829 | Plasma Protein Binding (PPB): | 81.58% |
| Volume Distribution (VD): | 1.141 | Fu: | 14.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.62 |
| CYP2C19-inhibitor: | 0.057 | CYP2C19-substrate: | 0.934 |
| CYP2C9-inhibitor: | 0.133 | CYP2C9-substrate: | 0.062 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.264 |
| CYP3A4-inhibitor: | 0.105 | CYP3A4-substrate: | 0.544 |
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ADMET: Excretion
| Clearance (CL): | 11.733 | Half-life (T1/2): | 0.035 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.234 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.287 | Maximum Recommended Daily Dose: | 0.631 |
| Skin Sensitization: | 0.047 | Carcinogencity: | 0.167 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.082 |
| Respiratory Toxicity: | 0.792 |
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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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