NPs Basic Information
|
Name |
3-Buten-2-OL
|
| Molecular Formula | C4H8O | |
| IUPAC Name* |
but-3-en-2-ol
|
|
| SMILES |
CC(C=C)O
|
|
| InChI |
InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3
|
|
| InChIKey |
MKUWVMRNQOOSAT-UHFFFAOYSA-N
|
|
| Synonyms |
3-BUTEN-2-OL; 598-32-3; but-3-en-2-ol; 1-Buten-3-ol; Methyl vinylcarbinol; 3-Butene-2-ol; 3-Hydroxy-1-butene; Propenol, 1-methyl; Methyl vinyl carbinol; 1-Methyl-2-propenol; 1-Methylallyl alcohol; alpha-Methylallyl alcohol; EINECS 209-929-8; NSC 17481; BRN 1361410; AI3-28424; Methylvinylcarbinol; 1-butene-3-ol; MFCD00004543; 2-hydroxy-3-butene; but-1-en-3-ol; CH2=CHCH(OH)CH3; 3-Buten-2-ol, 97%; (R/S)-but-3-en-2-ol; 3-01-00-01892 (Beilstein Handbook Reference); WLN: QY1&U2; (+/-)-3-buten-2-ol; AMY1257; DTXSID00862266; 3-Buten-2-ol, analytical standard; NSC17481; NSC-17481; AKOS005206749; DB-000893; B0695; CS-0226550; FT-0615264; FT-0622921; 3-Buten-2-ol 100 microg/mL in Acetonitrile; EN300-123730; W13854
|
|
| CAS | 598-32-3 | |
| PubChem CID | 11716 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 72.11 | ALogp: | 0.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 5 | QED Weighted: | 0.457 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.246 | MDCK Permeability: | 0.00003020 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.646 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.992 | Plasma Protein Binding (PPB): | 32.01% |
| Volume Distribution (VD): | 1.18 | Fu: | 62.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.135 | CYP1A2-substrate: | 0.58 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.858 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.719 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.558 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.29 |
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ADMET: Excretion
| Clearance (CL): | 5.735 | Half-life (T1/2): | 0.818 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.763 | Maximum Recommended Daily Dose: | 0.088 |
| Skin Sensitization: | 0.105 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.177 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.14 |
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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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