NPs Basic Information
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Name |
neofusnaphthoquinone B
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| Molecular Formula | C27H24O11 | |
| IUPAC Name* |
2,5-dihydroxy-6-(1-hydroxyethyl)-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-7-methoxynaphthalene-1,4-dione
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| SMILES |
COC1=CC(=O)c2c(cc(OC)c(C(C)C3=C(O)C(=O)c4cc(OC)c(C(C)O)c(O)c4C3=O)c2O)C1=O
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| InChI |
InChI=1S/C27H24O11/c1-9(17-14(36-3)6-11-20(24(17)32)13(29)8-16(38-5)22(11)30)18-25(33)21-12(23(31)27(18)35)7-15(37-4)19(10(2)28)26(21)34/h6-10,28,32,34-35H,1-5H3
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| InChIKey |
IABSKMSCVXRFKQ-UHFFFAOYSA-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: | 524.48 | ALogp: | 3.1 |
| HBD: | 4 | HBA: | 11 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 176.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 38 | QED Weighted: | 0.431 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.582 | MDCK Permeability: | 0.00000671 |
| Pgp-inhibitor: | 0.629 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.949 | 20% Bioavailability (F20%): | 0.205 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 87.44% |
| Volume Distribution (VD): | 0.491 | Fu: | 33.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.345 | CYP1A2-substrate: | 0.965 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.515 | CYP2C9-substrate: | 0.216 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.198 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.117 |
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ADMET: Excretion
| Clearance (CL): | 3.945 | Half-life (T1/2): | 0.302 |
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ADMET: Toxicity
| hERG Blockers: | 0.06 | Human Hepatotoxicity (H-HT): | 0.04 |
| Drug-inuced Liver Injury (DILI): | 0.989 | AMES Toxicity: | 0.258 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.895 |
| Respiratory Toxicity: | 0.048 |
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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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