NPs Basic Information
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Name |
Paspaline
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| Molecular Formula | C28H39NO2 | |
| IUPAC Name* |
2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol
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| SMILES |
C[C@@]12CC[C@H](O[C@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C5=C(C4)C6=CC=CC=C6N5)C)C)C(C)(C)O
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| InChI |
InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1
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| InChIKey |
WLAIEIMDXUAGPY-HSECPPETSA-N
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| Synonyms |
Paspaline; 11024-56-9; 3Q9SGU351D; 2H-1-Benzopyrano(5',6':6,7)indeno(1,2-b)indole-2-methanol, 3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-alpha,alpha,4a,12b,12c-pentamethyl-, (2S-(2alpha,4aalpha,4bbeta,6aalpha,12bbeta,12calpha,14abeta))-; (-)-paspaline; 2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol; UNII-3Q9SGU351D; CHEMBL2408947; DTXSID70911553; CHEBI:181371; C20530; (2S,4AS,4BR,6AS,12BS,12CS,14AS)-3,4,4A,4B,5,6,6A,7,12,12B,12C,13,14,14A-TETRADECAHYDRO-.ALPHA.,.ALPHA.,4A,12B,12C-PENTAMETHYL-2H-1-BENZOPYRANO(5',6':6,7)INDENO(1,2-B)INDOLE-2-METHANOL; 2-(4a,12b,12c-Trimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-2-yl)propan-2-ol; 2H-1-BENZOPYRANO(5',6':6,7)INDENO(1,2-B)INDOLE-2-METHANOL, 3,4,4A,4B,5,6,6A,7,12,12B,12C,13,14,14A-TETRADECAHYDRO-.ALPHA.,.ALPHA.,4A,12B,12C-PENTAMETHYL-, (2S,4AS,4BR,6AS,12BS,12CS,14AS)-
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| CAS | 11024-56-9 | |
| PubChem CID | 115028 | |
| ChEMBL ID | CHEMBL2408947 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 421.6 | ALogp: | 6.3 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 45.2 | Aromatic Rings: | 6 |
| Heavy Atoms: | 31 | QED Weighted: | 0.579 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.781 | MDCK Permeability: | 0.00002270 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.061 |
| 30% Bioavailability (F30%): | 0.476 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.257 | Plasma Protein Binding (PPB): | 95.22% |
| Volume Distribution (VD): | 1.172 | Fu: | 2.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.166 | CYP1A2-substrate: | 0.701 |
| CYP2C19-inhibitor: | 0.131 | CYP2C19-substrate: | 0.894 |
| CYP2C9-inhibitor: | 0.301 | CYP2C9-substrate: | 0.075 |
| CYP2D6-inhibitor: | 0.485 | CYP2D6-substrate: | 0.326 |
| CYP3A4-inhibitor: | 0.919 | CYP3A4-substrate: | 0.745 |
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ADMET: Excretion
| Clearance (CL): | 8.65 | Half-life (T1/2): | 0.041 |
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ADMET: Toxicity
| hERG Blockers: | 0.931 | Human Hepatotoxicity (H-HT): | 0.318 |
| Drug-inuced Liver Injury (DILI): | 0.096 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.946 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.706 | Carcinogencity: | 0.536 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.029 |
| 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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