NPs Basic Information
|
Name |
Cyclonerotriol B
|
| Molecular Formula | C15H28O3 | |
| IUPAC Name* |
(Z,6R)-6-[(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-3-ene-2,6-diol
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|
| SMILES |
C[C@@H]1[C@H](CC[C@]1(C)O)[C@@](C)(C/C=C\C(C)(C)O)O
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|
| InChI |
InChI=1S/C15H28O3/c1-11-12(7-10-14(11,4)17)15(5,18)9-6-8-13(2,3)16/h6,8,11-12,16-18H,7,9-10H2,1-5H3/b8-6-/t11-,12+,14+,15-/m1/s1
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|
| InChIKey |
GXIOKIVWOMSPIP-QGSMABSNSA-N
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|
| Synonyms |
Cyclonerotriol B
|
|
| CAS | NA | |
| PubChem CID | 146682795 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 256.38 | ALogp: | 1.6 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.678 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.649 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.312 |
| 30% Bioavailability (F30%): | 0.023 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.922 | Plasma Protein Binding (PPB): | 53.14% |
| Volume Distribution (VD): | 0.777 | Fu: | 43.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.235 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.845 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.531 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.065 | CYP3A4-substrate: | 0.375 |
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ADMET: Excretion
| Clearance (CL): | 6.337 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.103 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.358 | Carcinogencity: | 0.14 |
| Eye Corrosion: | 0.342 | Eye Irritation: | 0.974 |
| Respiratory Toxicity: | 0.011 |
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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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