NPs Basic Information
|
Name |
3-Methyl-3-buten-1-OL
|
| Molecular Formula | C5H10O | |
| IUPAC Name* |
3-methylbut-3-en-1-ol
|
|
| SMILES |
CC(=C)CCO
|
|
| InChI |
InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
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|
| InChIKey |
CPJRRXSHAYUTGL-UHFFFAOYSA-N
|
|
| Synonyms |
3-METHYL-3-BUTEN-1-OL; 3-Methylbut-3-en-1-ol; 763-32-6; Isoprenol; 3-Buten-1-ol, 3-methyl-; Isobutenylcarbinol; Methallylcarbinol; 3-Isopentenyl alcohol; 2-Methyl-1-buten-4-ol; Isopropenylethyl alcohol; 3-methyl-3-butenol; Methallyl carbinol; KJ25C8CPFA; Methyl-3-but-3-en-1-ol; 2-methyl-4-hydroxy-1-butene; NSC-122673; EINECS 212-110-8; UNII-KJ25C8CPFA; NSC 122673; 3-methyl-but-3-en-1-ol; 3-methyl-3-butene-1-ol; EC 212-110-8; 3-methyl-3-butenyl alcohol; DSSTox_CID_31079; DSSTox_GSID_52506; Delta(3)-isopentenyl alcohol; 2-methyl-4-hydroxybut-1-ene; 3-METHYLENEBUTAN-1-OL; 3-Methyl-3-buten-1-ol purum; CHEMBL3561140; DTXSID4052506; CHEBI:62898; 3-Methyl-3-buten-1-ol, 97%; ZINC1712065; Tox21_303733; BBL027415; LMFA05000107; MFCD00002933; NSC122673; STL146351; 3-Methyl-3-buten-1-ol, >=97%; 4-HYDROXY-2-METHYL-1-BUTENE; AKOS005721136; SB83771; NCGC00357042-01; CAS-763-32-6; CS-0204343; FT-0616079; M0726; EN300-94630; A838675; Q408094; 3-Methyl-3-buten-1-ol, purum, >=98.0% (GC)
|
|
| CAS | 763-32-6 | |
| PubChem CID | 12988 | |
| ChEMBL ID | CHEMBL3561140 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 86.13 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 6 | QED Weighted: | 0.503 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.225 | MDCK Permeability: | 0.00003660 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.887 |
| 30% Bioavailability (F30%): | 0.923 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.948 | Plasma Protein Binding (PPB): | 30.44% |
| Volume Distribution (VD): | 1.188 | Fu: | 81.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.174 | CYP1A2-substrate: | 0.399 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.665 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.285 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.295 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 8.806 | Half-life (T1/2): | 0.835 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.042 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.151 | Carcinogencity: | 0.779 |
| Eye Corrosion: | 0.976 | Eye Irritation: | 0.995 |
| Respiratory Toxicity: | 0.032 |
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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:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001037 |  |
0.385 | D0EP8X |  |
0.269 | ||
| ENC001231 |  |
0.370 | D00AMQ |  |
0.235 | ||
| ENC000677 |  |
0.364 | D0C1QZ |  |
0.231 | ||
| ENC005107 |  |
0.357 | D04CRL |  |
0.211 | ||
| ENC000377 |  |
0.320 | D09KDV |  |
0.200 | ||
| ENC000288 |  |
0.300 | D0R3QY |  |
0.188 | ||
| ENC001835 |  |
0.294 | D0R9BG |  |
0.182 | ||
| ENC000532 |  |
0.280 | D06VNK |  |
0.167 | ||
| ENC000017 |  |
0.273 | D0G4JI |  |
0.167 | ||
| ENC000686 |  |
0.273 | D0GC2M |  |
0.162 | ||