NPs Basic Information
|
Name |
cladoscyclitol A
|
| Molecular Formula | C12H20O5 | |
| IUPAC Name* |
5-(hydroxymethyl)-6-pent-1-enylcyclohex-5-ene-1,2,3,4-tetrol
|
|
| SMILES |
CCCC=CC1=C(CO)C(O)C(O)C(O)C1O
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|
| InChI |
InChI=1S/C12H20O5/c1-2-3-4-5-7-8(6-13)10(15)12(17)11(16)9(7)14/h4-5,9-17H,2-3,6H2,1H3/b5-4+/t9-,10-,11+,12+/m1/s1
|
|
| InChIKey |
JTHYSQZPWXZTJT-JVZIUPTQSA-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: | 244.29 | ALogp: | -0.9 |
| HBD: | 5 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.462 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.001 | MDCK Permeability: | 0.00073104 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.097 |
| Human Intestinal Absorption (HIA): | 0.895 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.166 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.755 | Plasma Protein Binding (PPB): | 31.19% |
| Volume Distribution (VD): | 0.781 | Fu: | 54.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.06 | CYP1A2-substrate: | 0.04 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.48 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.24 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.109 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.033 |
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ADMET: Excretion
| Clearance (CL): | 1.39 | Half-life (T1/2): | 0.708 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.343 | AMES Toxicity: | 0.111 |
| Rat Oral Acute Toxicity: | 0.463 | Maximum Recommended Daily Dose: | 0.649 |
| Skin Sensitization: | 0.315 | Carcinogencity: | 0.257 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.514 |
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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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