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Name |
4,4,6-Trimethyl-6-phenyltetrahydro-1,3-oxazine-2-thione
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Molecular Formula | C13H17NOS | |
IUPAC Name* |
4,4,6-trimethyl-6-phenyl-1,3-oxazinane-2-thione
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SMILES |
CC1(CC(OC(=S)N1)(C)C2=CC=CC=C2)C
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InChI |
InChI=1S/C13H17NOS/c1-12(2)9-13(3,15-11(16)14-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)
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InChIKey |
WGMBIOQRGPGNRZ-UHFFFAOYSA-N
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Synonyms |
4,4,6-Trimethyl-6-phenyltetrahydro-1,3-oxazine-2-thione; 4,4,6-Trimethyl-6-phenyl-1,3-oxazinane-2-thione #; 4,4,6-Trimethyl-6-phenyltetrahydro-2H-1,3-oxazine-2-thione
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CAS | NA | |
PubChem CID | 5370665 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 235.35 | ALogp: | 3.0 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 53.4 | Aromatic Rings: | 2 |
Heavy Atoms: | 16 | QED Weighted: | 0.749 |
Caco-2 Permeability: | -4.391 | MDCK Permeability: | 0.00011189 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.045 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.002 |
Blood-Brain-Barrier Penetration (BBB): | 0.659 | Plasma Protein Binding (PPB): | 87.26% |
Volume Distribution (VD): | 2 | Fu: | 10.49% |
CYP1A2-inhibitor: | 0.627 | CYP1A2-substrate: | 0.835 |
CYP2C19-inhibitor: | 0.928 | CYP2C19-substrate: | 0.918 |
CYP2C9-inhibitor: | 0.779 | CYP2C9-substrate: | 0.815 |
CYP2D6-inhibitor: | 0.273 | CYP2D6-substrate: | 0.534 |
CYP3A4-inhibitor: | 0.82 | CYP3A4-substrate: | 0.594 |
Clearance (CL): | 6.073 | Half-life (T1/2): | 0.373 |
hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.13 |
Drug-inuced Liver Injury (DILI): | 0.654 | AMES Toxicity: | 0.013 |
Rat Oral Acute Toxicity: | 0.55 | Maximum Recommended Daily Dose: | 0.074 |
Skin Sensitization: | 0.311 | Carcinogencity: | 0.228 |
Eye Corrosion: | 0.008 | Eye Irritation: | 0.173 |
Respiratory Toxicity: | 0.307 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005855 | 0.311 | D08EOD | 0.371 | ||||
ENC000064 | 0.306 | D07RGW | 0.354 | ||||
ENC000191 | 0.302 | D0U5RT | 0.328 | ||||
ENC000888 | 0.300 | D0Z9NZ | 0.328 | ||||
ENC000733 | 0.298 | D08UMH | 0.310 | ||||
ENC000207 | 0.288 | D0Y7RW | 0.300 | ||||
ENC000203 | 0.288 | D02IOH | 0.293 | ||||
ENC004993 | 0.282 | D02XOK | 0.288 | ||||
ENC000052 | 0.280 | D09VGC | 0.288 | ||||
ENC000192 | 0.278 | D00UYE | 0.284 |