NPs Basic Information
|
Name |
Phomone C
|
| Molecular Formula | C24H32O14 | |
| IUPAC Name* |
dimethyl2,4-bis[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]cyclobutane-1,3-dicarboxylate
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|
| SMILES |
COC(=O)C1C(c2oc(=O)c(CO)c(OC)c2CO)C(C(=O)OC)C1c1oc(=O)c(CO)c(OC)c1CO
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|
| InChI |
InChI=1S/C24H28O14/c1-33-17-9(5-25)19(37-21(29)11(17)7-27)13-15(23(31)35-3)14(16(13)24(32)36-4)20-10(6-26)18(34-2)12(8-28)22(30)38-20/h13-16,25-28H,5-8H2,1-4H3/t13?,14?,15-,16+
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|
| InChIKey |
VYCCXZIETMTCNA-STONLHKKSA-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: | 540.47 | ALogp: | -1.0 |
| HBD: | 4 | HBA: | 14 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 212.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 38 | QED Weighted: | 0.281 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.934 | MDCK Permeability: | 0.00005860 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.99 |
| Human Intestinal Absorption (HIA): | 0.731 | 20% Bioavailability (F20%): | 0.874 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.402 | Plasma Protein Binding (PPB): | 42.89% |
| Volume Distribution (VD): | 0.961 | Fu: | 22.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.975 |
| CYP2C19-inhibitor: | 0.005 | CYP2C19-substrate: | 0.626 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.054 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.365 |
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ADMET: Excretion
| Clearance (CL): | 2.134 | Half-life (T1/2): | 0.841 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.928 |
| Drug-inuced Liver Injury (DILI): | 0.974 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.564 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.028 | Carcinogencity: | 0.012 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.064 |
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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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