NPs Basic Information
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Name |
epi-isochromophilone II
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| Molecular Formula | C22H27ClO4 | |
| IUPAC Name* |
(7R,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one
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| SMILES |
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@H](C2=CO1)CC(=O)C)(C)O)Cl
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| InChI |
InChI=1S/C22H27ClO4/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-27-16)19(10-15(4)24)22(5,26)21(25)20(17)23/h7-9,11-13,19,26H,6,10H2,1-5H3/b8-7+,14-9+/t13-,19-,22+/m0/s1
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| InChIKey |
QEPMTPAOVMUVBT-NJCRSHSXSA-N
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| Synonyms |
epi-isochromophilone II; CHEMBL4276939; CHEBI:68700; DTXSID301314037; Q27137121; (7R,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-7,8-dihydro-6H-isochromen-6-one; (7R,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one; 901309-50-0
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| CAS | 901309-50-0 | |
| PubChem CID | 11661102 | |
| ChEMBL ID | CHEMBL4276939 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 390.9 | ALogp: | 3.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.623 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.046 | Pgp-substrate: | 0.057 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.989 | Plasma Protein Binding (PPB): | 87.10% |
| Volume Distribution (VD): | 1.685 | Fu: | 11.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.927 | CYP1A2-substrate: | 0.58 |
| CYP2C19-inhibitor: | 0.955 | CYP2C19-substrate: | 0.456 |
| CYP2C9-inhibitor: | 0.908 | CYP2C9-substrate: | 0.653 |
| CYP2D6-inhibitor: | 0.923 | CYP2D6-substrate: | 0.122 |
| CYP3A4-inhibitor: | 0.945 | CYP3A4-substrate: | 0.537 |
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ADMET: Excretion
| Clearance (CL): | 2.362 | Half-life (T1/2): | 0.335 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.848 |
| Drug-inuced Liver Injury (DILI): | 0.555 | AMES Toxicity: | 0.235 |
| Rat Oral Acute Toxicity: | 0.759 | Maximum Recommended Daily Dose: | 0.976 |
| Skin Sensitization: | 0.919 | Carcinogencity: | 0.951 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.252 |
| Respiratory Toxicity: | 0.979 |
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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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