NPs Basic Information
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Name |
Solanine, hydrochloride
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| Molecular Formula | C45H74ClNO15 | |
| IUPAC Name* |
2-[5-hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol;hydrochloride
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| SMILES |
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C.Cl
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| InChI |
InChI=1S/C45H73NO15.ClH/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42;/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3;1H
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| InChIKey |
QUYXLQVIGMPDII-UHFFFAOYSA-N
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| Synonyms |
SOLANINE; NSC35611; Solanine, hydrochloride; CHEMBL4297009; NSC-35611
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| CAS | 20562-02-1 | |
| PubChem CID | 54605356 | |
| ChEMBL ID | CHEMBL4297009 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 904.5 | ALogp: | 0.6 |
| HBD: | 10 | HBA: | 16 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 241.0 | Aromatic Rings: | 9 |
| Heavy Atoms: | 62 | QED Weighted: | 0.154 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.788 | MDCK Permeability: | 0.00022398 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.988 | 20% Bioavailability (F20%): | 0.093 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.085 | Plasma Protein Binding (PPB): | 79.85% |
| Volume Distribution (VD): | 0.183 | Fu: | 9.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0 | CYP1A2-substrate: | 0.04 |
| CYP2C19-inhibitor: | 0.001 | CYP2C19-substrate: | 0.209 |
| CYP2C9-inhibitor: | 0 | CYP2C9-substrate: | 0.062 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.284 |
| CYP3A4-inhibitor: | 0.001 | CYP3A4-substrate: | 0.207 |
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ADMET: Excretion
| Clearance (CL): | 0.593 | Half-life (T1/2): | 0.032 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.213 |
| Drug-inuced Liver Injury (DILI): | 0.03 | AMES Toxicity: | 0.106 |
| Rat Oral Acute Toxicity: | 0.931 | Maximum Recommended Daily Dose: | 0.84 |
| Skin Sensitization: | 0.001 | Carcinogencity: | 0.085 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.001 |
| Respiratory Toxicity: | 0.636 |
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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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