NPs Basic Information
|
Name |
Altiloxin D
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
2-hydroxy-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylicacid
|
|
| SMILES |
CC1(C)CCCC2(C)C1=CCC(C)(O)C2C(=O)O
|
|
| InChI |
InChI=1S/C15H24O3/c1-13(2)7-5-8-14(3)10(13)6-9-15(4,18)11(14)12(16)17/h6,11,18H,5,7-9H2,1-4H3,(H,16,17)/t11-,14+,15-/m1/s1
|
|
| InChIKey |
BYTSMSPQSQOTSF-BYCMXARLSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 252.35 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.698 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.898 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.585 | Plasma Protein Binding (PPB): | 78.28% |
| Volume Distribution (VD): | 0.58 | Fu: | 32.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.813 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.778 |
| CYP2C9-inhibitor: | 0.075 | CYP2C9-substrate: | 0.905 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.156 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.056 |
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ADMET: Excretion
| Clearance (CL): | 2.737 | Half-life (T1/2): | 0.232 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.151 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.127 |
| Rat Oral Acute Toxicity: | 0.145 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.117 | Carcinogencity: | 0.216 |
| Eye Corrosion: | 0.061 | Eye Irritation: | 0.855 |
| Respiratory Toxicity: | 0.968 |
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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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