NPs Basic Information
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Name |
GKK1032B
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| Molecular Formula | C32H39NO4 | |
| IUPAC Name* |
(3S,4R,5S,7R,9S,10S,13S,14R,16R,20S,27S)-13-ethenyl-5,7,9,11,13-pentamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione
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| SMILES |
C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@H]4[C@H]([C@@]2(C1)C)C(=C[C@]([C@@H]4C(=O)[C@H]5[C@H](CC6=CC=C(O3)C=C6)C(=O)NC5=O)(C)C=C)C)C
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| InChI |
InChI=1S/C32H39NO4/c1-7-31(5)15-18(4)24-23-26(31)27(34)22-21(29(35)33-30(22)36)13-19-8-10-20(11-9-19)37-28(23)25-17(3)12-16(2)14-32(24,25)6/h7-11,15-17,21-26,28H,1,12-14H2,2-6H3,(H,33,35,36)/t16-,17+,21+,22-,23+,24-,25+,26+,28+,31+,32+/m1/s1
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| InChIKey |
GAPPHVJLWSRLAC-ZABYPXOYSA-N
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| Synonyms |
GKK1032B; 358375-11-8; (3S,4R,5S,7R,9S,10S,13S,14R,16R,20S,27S)-13-ethenyl-5,7,9,11,13-pentamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione; (3aR,9aR,9bS,10R,12S,13aR,13bR,13cR,16R,16aS,17aS)-rel-(+)-16-ethenyl-3a,9b,10,11,12,13,13a,13b,13c,16,16a,17a-dodecahydro-10,12,13a,14,16-<wbbr/>pentamethyl-5,8-ethenofluoreno[9',1':2,3,4]oxacyclododecino[6,7-c]pyrrole-1,3,17(2H,4H,9aH)-trione; HY-N8498; CS-0145018
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| CAS | NA | |
| PubChem CID | 134865937 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 501.7 | ALogp: | 6.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 72.5 | Aromatic Rings: | 7 |
| Heavy Atoms: | 37 | QED Weighted: | 0.315 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.228 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.542 | Pgp-substrate: | 0.111 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 100.66% |
| Volume Distribution (VD): | 1.549 | Fu: | 1.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.166 | CYP1A2-substrate: | 0.444 |
| CYP2C19-inhibitor: | 0.701 | CYP2C19-substrate: | 0.462 |
| CYP2C9-inhibitor: | 0.843 | CYP2C9-substrate: | 0.948 |
| CYP2D6-inhibitor: | 0.884 | CYP2D6-substrate: | 0.178 |
| CYP3A4-inhibitor: | 0.947 | CYP3A4-substrate: | 0.744 |
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ADMET: Excretion
| Clearance (CL): | 8.416 | Half-life (T1/2): | 0.019 |
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ADMET: Toxicity
| hERG Blockers: | 0.189 | Human Hepatotoxicity (H-HT): | 0.812 |
| Drug-inuced Liver Injury (DILI): | 0.935 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.929 | Maximum Recommended Daily Dose: | 0.955 |
| Skin Sensitization: | 0.112 | Carcinogencity: | 0.121 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.883 |
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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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