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Name |
Colletobredin D
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Molecular Formula | C21H31ClO8 | |
IUPAC Name* |
(2S,3R,4S,5S,6R)-2-[[(3S)-5-chloro-8-hydroxy-7-methyl-3-pentyl-3,4-dihydro-1H-isochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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SMILES |
CCCCC[C@H]1CC2=C(CO1)C(=C(C(=C2Cl)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O
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InChI |
InChI=1S/C21H31ClO8/c1-3-4-5-6-11-7-12-13(9-28-11)16(24)10(2)20(15(12)22)30-21-19(27)18(26)17(25)14(8-23)29-21/h11,14,17-19,21,23-27H,3-9H2,1-2H3/t11-,14+,17+,18-,19+,21-/m0/s1
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InChIKey |
DHTAEMPKNODJAP-KFYOOSJMSA-N
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Synonyms |
Colletobredin D
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CAS | NA | |
PubChem CID | 139584660 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 446.9 | ALogp: | 2.5 |
HBD: | 5 | HBA: | 8 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 129.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 30 | QED Weighted: | 0.403 |
Caco-2 Permeability: | -5.287 | MDCK Permeability: | 0.00000684 |
Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.623 |
Human Intestinal Absorption (HIA): | 0.067 | 20% Bioavailability (F20%): | 0.008 |
30% Bioavailability (F30%): | 0.086 |
Blood-Brain-Barrier Penetration (BBB): | 0.093 | Plasma Protein Binding (PPB): | 96.67% |
Volume Distribution (VD): | 1.015 | Fu: | 3.22% |
CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.787 |
CYP2C19-inhibitor: | 0.009 | CYP2C19-substrate: | 0.53 |
CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.222 |
CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.164 |
CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.04 |
Clearance (CL): | 4.712 | Half-life (T1/2): | 0.718 |
hERG Blockers: | 0.061 | Human Hepatotoxicity (H-HT): | 0.284 |
Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.549 |
Rat Oral Acute Toxicity: | 0.332 | Maximum Recommended Daily Dose: | 0.222 |
Skin Sensitization: | 0.922 | Carcinogencity: | 0.197 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.029 |
Respiratory Toxicity: | 0.161 |