NPs Basic Information
|
Name |
Dichlorodiaportintone
|
| Molecular Formula | C16H14Cl2O7 | |
| IUPAC Name* |
3-[[(2R,4R)-2-(dichloromethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl]-8-hydroxy-6-methoxyisochromen-1-one
|
|
| SMILES |
COC1=CC(=C2C(=C1)C=C(OC2=O)C[C@]3(C[C@H](C(=O)O3)O)C(Cl)Cl)O
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|
| InChI |
InChI=1S/C16H14Cl2O7/c1-23-8-2-7-3-9(24-14(22)12(7)10(19)4-8)5-16(15(17)18)6-11(20)13(21)25-16/h2-4,11,15,19-20H,5-6H2,1H3/t11-,16+/m1/s1
|
|
| InChIKey |
WVPCKHBOHMSILA-BZNIZROVSA-N
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|
| Synonyms |
Dichlorodiaportintone
|
|
| CAS | NA | |
| PubChem CID | 139590571 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 389.2 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.611 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.155 | MDCK Permeability: | 0.00011579 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.954 |
| Human Intestinal Absorption (HIA): | 0.058 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.103 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.155 | Plasma Protein Binding (PPB): | 95.09% |
| Volume Distribution (VD): | 0.984 | Fu: | 4.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.26 | CYP1A2-substrate: | 0.976 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.867 |
| CYP2C9-inhibitor: | 0.064 | CYP2C9-substrate: | 0.228 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.6 |
| CYP3A4-inhibitor: | 0.127 | CYP3A4-substrate: | 0.189 |
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ADMET: Excretion
| Clearance (CL): | 8.555 | Half-life (T1/2): | 0.821 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.505 |
| Drug-inuced Liver Injury (DILI): | 0.451 | AMES Toxicity: | 0.148 |
| Rat Oral Acute Toxicity: | 0.675 | Maximum Recommended Daily Dose: | 0.36 |
| Skin Sensitization: | 0.222 | Carcinogencity: | 0.614 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.072 |
| Respiratory Toxicity: | 0.893 |
