NPs Basic Information
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Name |
Penicisulfuranol A
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| Molecular Formula | C21H21ClN2O8S2 | |
| IUPAC Name* |
(1R,5S,6R,9R,10R,12R,15R)-9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.01,15.03,12.05,10.016,21]tetracosa-7,16(21),17,19-tetraene-2,24-dione
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| SMILES |
CN1C(=O)[C@]23C[C@@]4([C@@H](C=C[C@H]([C@@H]4ON2C(=O)[C@@]15[C@@H](C6=C(O5)C(=C(C=C6)OC)OC)SS3)O)Cl)O
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| InChI |
InChI=1S/C21H21ClN2O8S2/c1-23-17(26)20-8-19(28)12(22)7-5-10(25)15(19)32-24(20)18(27)21(23)16(33-34-20)9-4-6-11(29-2)14(30-3)13(9)31-21/h4-7,10,12,15-16,25,28H,8H2,1-3H3/t10-,12-,15+,16-,19+,20-,21+/m1/s1
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| InChIKey |
HFWZFFCNOVVKQT-OFDQUPMBSA-N
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| Synonyms |
Penicisulfuranol A; CHEMBL4074794
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|
| CAS | NA | |
| PubChem CID | 137650848 | |
| ChEMBL ID | CHEMBL4074794 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 529.0 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 10 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 169.0 | Aromatic Rings: | 7 |
| Heavy Atoms: | 34 | QED Weighted: | 0.333 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.951 | MDCK Permeability: | 0.00001660 |
| Pgp-inhibitor: | 0.987 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.462 | 20% Bioavailability (F20%): | 0.342 |
| 30% Bioavailability (F30%): | 0.893 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.528 | Plasma Protein Binding (PPB): | 75.91% |
| Volume Distribution (VD): | 1.341 | Fu: | 16.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.889 |
| CYP2C19-inhibitor: | 0.148 | CYP2C19-substrate: | 0.905 |
| CYP2C9-inhibitor: | 0.682 | CYP2C9-substrate: | 0.185 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.105 |
| CYP3A4-inhibitor: | 0.749 | CYP3A4-substrate: | 0.946 |
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ADMET: Excretion
| Clearance (CL): | 6.805 | Half-life (T1/2): | 0.716 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.236 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.748 |
| Rat Oral Acute Toxicity: | 0.955 | Maximum Recommended Daily Dose: | 0.531 |
| Skin Sensitization: | 0.582 | Carcinogencity: | 0.81 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.438 |
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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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