NPs Basic Information
|
Name |
Guaiol
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| Molecular Formula | C15H26O | |
| IUPAC Name* |
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
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| SMILES |
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O
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| InChI |
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
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| InChIKey |
TWVJWDMOZJXUID-SDDRHHMPSA-N
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| Synonyms |
Guaiol; 489-86-1; Champacol; Guaiac alcohol; (-)-Guaiol; Champaca camphor; Guai-1(5)-en-11-ol; GUAIOL(-); 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol; CHEBI:5552; I7WP008A91; NSC19941; NSC-19941; 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, (3S,5R,8S)-; 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-, (3S,5R,8S)-; [3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol; UNII-I7WP008A91; 2-((3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-ol; EINECS 207-702-8; NSC 19941; (?)-Guaiol; Spectrum3_001870; GUAIOL [MI]; 2-((3S,8S)-1,2,3,4,5,6,7,8-Octahydro-3,8-dimethylazulen-5-yl)propan-2-ol; (-)-Guaiol, 97%; BSPBio_003320; SCHEMBL114056; SPECTRUM1800009; CHEMBL226915; KBio3_002822; (-)-Guaiol, analytical standard; DTXSID40883399; HY-N3980; ZINC1996067; MFCD00043336; Guaiol 100 microg/mL in Acetonitrile; CCG-208248; LMPR0103410007; NCGC00178142-01; CS-0024560; C09676; E88593; SR-05000002468; Q5613321; SR-05000002468-1; (3R,6S,10S)-6,10,a,a-Tetramethylbicyclo[5.3.0]dec-1(7)-ene-3-methanol; 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydro-azulen-5-yl)-propan-2-ol; (3R,6S,10S)-6,10,alpha,alpha-Tetramethylbicyclo[5.3.0]dec-1(7)-ene-3-methanol; (3S,5R,8S)-1,2,3,4,5,6,7,8-OCTAHYDRO-.ALPHA.,.ALPHA.3,8-TETRAMETHYL-5-AZULENEMETHANOL; 5-Azulenemethanol,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, [3S-(3.alpha.,5.alpha.,8.alpha.)]-
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| CAS | 489-86-1 | |
| PubChem CID | 227829 | |
| ChEMBL ID | CHEMBL226915 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 222.37 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.644 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.556 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.43 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.717 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.282 | Plasma Protein Binding (PPB): | 95.71% |
| Volume Distribution (VD): | 1.434 | Fu: | 3.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.189 | CYP1A2-substrate: | 0.267 |
| CYP2C19-inhibitor: | 0.086 | CYP2C19-substrate: | 0.574 |
| CYP2C9-inhibitor: | 0.294 | CYP2C9-substrate: | 0.453 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.363 |
| CYP3A4-inhibitor: | 0.142 | CYP3A4-substrate: | 0.31 |
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ADMET: Excretion
| Clearance (CL): | 9.374 | Half-life (T1/2): | 0.177 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.058 |
| Drug-inuced Liver Injury (DILI): | 0.354 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.339 | Maximum Recommended Daily Dose: | 0.932 |
| Skin Sensitization: | 0.104 | Carcinogencity: | 0.808 |
| Eye Corrosion: | 0.341 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.958 |
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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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