NPs Basic Information
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Name |
Emericellin B
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| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
(1S,3R,4R,7S,8S,10S)-4-(hydroxymethyl)-1,7,8-trimethyltricyclo[5.4.0.03,8]undecane-4,10-diol
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| SMILES |
C[C@@]12CC[C@@]([C@H]3[C@@]1(C[C@H](C[C@@]2(C3)C)O)C)(CO)O
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|
| InChI |
InChI=1S/C15H26O3/c1-12-6-10(17)7-13(2)11(8-12)15(18,9-16)5-4-14(12,13)3/h10-11,16-18H,4-9H2,1-3H3/t10-,11+,12+,13-,14-,15-/m0/s1
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| InChIKey |
NVBYQUPKHVWYMI-RHTUOURWSA-N
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| Synonyms |
Emericellin B
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|
| CAS | NA | |
| PubChem CID | 146684426 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 254.36 | ALogp: | 1.4 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.673 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.075 | MDCK Permeability: | 0.00001050 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.637 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.045 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.646 | Plasma Protein Binding (PPB): | 39.35% |
| Volume Distribution (VD): | 1.112 | Fu: | 43.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.842 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.046 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.024 |
| CYP3A4-inhibitor: | 0.775 | CYP3A4-substrate: | 0.637 |
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ADMET: Excretion
| Clearance (CL): | 7.092 | Half-life (T1/2): | 0.606 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.454 |
| Drug-inuced Liver Injury (DILI): | 0.017 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.701 | Carcinogencity: | 0.942 |
| Eye Corrosion: | 0.651 | Eye Irritation: | 0.892 |
| Respiratory Toxicity: | 0.969 |
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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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