NPs Basic Information
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Name |
ascomylactam C
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| Molecular Formula | C34H41NO5 | |
| IUPAC Name* |
21-hydroxy-4,6,7,9,13,15-hexamethyl-18,24-dioxa-22-azaoctacyclo[17.5.2.219,21.11,23.03,8.010,15.023,25.017,28]nonacosa-5,9,19(27),20,28-pentaene-2,26-dione
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| SMILES |
CC1=CC2(C)C(=C(C)C3C4CC(C)CC(C)C4C4Oc5ccc(cc5)CC5(O)NC(=O)C6(OC56)C(=O)C2C43)C1C
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| InChI |
InChI=1S/C34H41NO5/c1-15-11-16(2)23-22(12-15)24-19(5)26-18(4)17(3)13-32(26,6)27-25(24)28(23)39-21-9-7-20(8-10-21)14-33(38)30-34(40-30,29(27)36)31(37)35-33/h7-10,13,15-16,18,22-25,27-28,30,38H,11-12,14H2,1-6H3,(H,35,37)/t15-,16+,18+,22-,23-,24+,25+,27+,28-,30?,32+,33-,34+/m1/s1
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| InChIKey |
NQFJAFJMOUIAAX-GYWZDRMASA-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: | 543.7 | ALogp: | 4.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 88.2 | Aromatic Rings: | 9 |
| Heavy Atoms: | 40 | QED Weighted: | 0.271 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.086 | MDCK Permeability: | 0.00003260 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.709 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.325 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.051 | Plasma Protein Binding (PPB): | 99.63% |
| Volume Distribution (VD): | 2.688 | Fu: | 1.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.899 |
| CYP2C19-inhibitor: | 0.832 | CYP2C19-substrate: | 0.933 |
| CYP2C9-inhibitor: | 0.33 | CYP2C9-substrate: | 0.036 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.083 |
| CYP3A4-inhibitor: | 0.974 | CYP3A4-substrate: | 0.929 |
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ADMET: Excretion
| Clearance (CL): | 14.646 | Half-life (T1/2): | 0.003 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.378 |
| Drug-inuced Liver Injury (DILI): | 0.967 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.996 | Maximum Recommended Daily Dose: | 0.944 |
| Skin Sensitization: | 0.03 | Carcinogencity: | 0.226 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.973 |
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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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