NPs Basic Information
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Name |
(1R,4S,5S,7S,9R,10S,11R)-guaiane-9,10,11,12-tetraol
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| Molecular Formula | C15H28O4 | |
| IUPAC Name* |
(1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol
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| SMILES |
C[C@H]1CC[C@@H]2[C@H]1C[C@@H](C[C@H]([C@@]2(C)O)O)C(C)(CO)O
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| InChI |
InChI=1S/C15H28O4/c1-9-4-5-12-11(9)6-10(14(2,18)8-16)7-13(17)15(12,3)19/h9-13,16-19H,4-8H2,1-3H3/t9-,10-,11-,12+,13+,14?,15-/m0/s1
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| InChIKey |
KFZFUCCFQQZMRH-MSIOBIFJSA-N
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| Synonyms |
(1R,4S,5S,7S,9R,10S,11R)-guaiane-9,10,11,12-tetraol
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| CAS | NA | |
| PubChem CID | 139588313 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 272.38 | ALogp: | 0.8 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.611 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.979 | MDCK Permeability: | 0.00008740 |
| Pgp-inhibitor: | 0.195 | Pgp-substrate: | 0.752 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.023 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.589 | Plasma Protein Binding (PPB): | 57.41% |
| Volume Distribution (VD): | 0.637 | Fu: | 34.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.187 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.786 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.097 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.113 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.251 |
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ADMET: Excretion
| Clearance (CL): | 6.481 | Half-life (T1/2): | 0.705 |
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ADMET: Toxicity
| hERG Blockers: | 0.064 | Human Hepatotoxicity (H-HT): | 0.548 |
| Drug-inuced Liver Injury (DILI): | 0.051 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.108 |
| Skin Sensitization: | 0.612 | Carcinogencity: | 0.213 |
| Eye Corrosion: | 0.037 | Eye Irritation: | 0.749 |
| Respiratory Toxicity: | 0.96 |
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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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