NPs Basic Information
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Name |
Cochlioquinone G
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| Molecular Formula | C28H39NO6 | |
| IUPAC Name* |
7-butan-2-yl-2-hydroxy-17-(2-hydroxypropan-2-yl)-6,12,14-trimethyl-11,18-dioxa-8-azapentacyclo[10.8.0.03,10.05,9.014,19]icosa-3(10),5(9),6-triene-4,19-dione
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| SMILES |
CCC(C)c1[nH]c2c(c1C)C(=O)C1=C(C2=O)C(O)C2C(C)(CCC3OC(C(C)(C)O)CCC32C)O1
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| InChI |
InChI=1S/C28H39NO6/c1-8-13(2)19-14(3)17-20(29-19)21(30)18-23(32)25-27(6)11-9-15(26(4,5)33)34-16(27)10-12-28(25,7)35-24(18)22(17)31/h13,15-16,23,25,29,32-33H,8-12H2,1-7H3/t13-,15+,16+,23+,25+,27-,28+/m0/s1
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| InChIKey |
WIQZPBCPUPLZRU-LPSNGGIKSA-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: | 485.62 | ALogp: | 4.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.9 | Aromatic Rings: | 5 |
| Heavy Atoms: | 35 | QED Weighted: | 0.563 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.891 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.318 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.062 | Plasma Protein Binding (PPB): | 100.17% |
| Volume Distribution (VD): | 1.507 | Fu: | 1.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.111 | CYP1A2-substrate: | 0.955 |
| CYP2C19-inhibitor: | 0.08 | CYP2C19-substrate: | 0.554 |
| CYP2C9-inhibitor: | 0.255 | CYP2C9-substrate: | 0.221 |
| CYP2D6-inhibitor: | 0.07 | CYP2D6-substrate: | 0.166 |
| CYP3A4-inhibitor: | 0.166 | CYP3A4-substrate: | 0.694 |
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ADMET: Excretion
| Clearance (CL): | 3.056 | Half-life (T1/2): | 0.087 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.231 |
| Drug-inuced Liver Injury (DILI): | 0.563 | AMES Toxicity: | 0.049 |
| Rat Oral Acute Toxicity: | 0.934 | Maximum Recommended Daily Dose: | 0.867 |
| Skin Sensitization: | 0.314 | Carcinogencity: | 0.106 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.196 |
| Respiratory Toxicity: | 0.971 |
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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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