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Name |
cis-2-Hydroxymethyl-3-methylcyclopentanone
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Molecular Formula | C7H12O2 | |
IUPAC Name* |
(2R,3S)-2-(hydroxymethyl)-3-methylcyclopentan-1-one
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|
SMILES |
C[C@H]1CCC(=O)[C@H]1CO
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InChI |
InChI=1S/C7H12O2/c1-5-2-3-7(9)6(5)4-8/h5-6,8H,2-4H2,1H3/t5-,6-/m0/s1
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InChIKey |
QGYTVSTZPARCLA-WDSKDSINSA-N
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Synonyms |
cis-2-hydroxymethyl-3-methylcyclopentanone
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|
CAS | NA | |
PubChem CID | 129860576 | |
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: | 128.17 | ALogp: | 0.7 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 37.3 | Aromatic Rings: | 1 |
Heavy Atoms: | 9 | QED Weighted: | 0.572 |
Caco-2 Permeability: | -4.261 | MDCK Permeability: | 0.00003280 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.02 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.004 |
Blood-Brain-Barrier Penetration (BBB): | 0.93 | Plasma Protein Binding (PPB): | 20.04% |
Volume Distribution (VD): | 0.697 | Fu: | 78.23% |
CYP1A2-inhibitor: | 0.043 | CYP1A2-substrate: | 0.546 |
CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.562 |
CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.473 |
CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.564 |
CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.27 |
Clearance (CL): | 10.138 | Half-life (T1/2): | 0.901 |
hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.208 |
Drug-inuced Liver Injury (DILI): | 0.227 | AMES Toxicity: | 0.032 |
Rat Oral Acute Toxicity: | 0.107 | Maximum Recommended Daily Dose: | 0.15 |
Skin Sensitization: | 0.208 | Carcinogencity: | 0.226 |
Eye Corrosion: | 0.334 | Eye Irritation: | 0.972 |
Respiratory Toxicity: | 0.063 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000613 | 0.308 | D0Z9QR | 0.222 | ||||
ENC000238 | 0.303 | D0Z8AA | 0.200 | ||||
ENC006134 | 0.286 | D06FDR | 0.197 | ||||
ENC006135 | 0.286 | D0CL9S | 0.186 | ||||
ENC005598 | 0.283 | D01JQJ | 0.186 | ||||
ENC001581 | 0.283 | D0Z8SF | 0.186 | ||||
ENC004741 | 0.282 | D04JHN | 0.183 | ||||
ENC000456 | 0.278 | D0CZ1Q | 0.183 | ||||
ENC001285 | 0.268 | D0I5DS | 0.183 | ||||
ENC002343 | 0.263 | D07TQV | 0.179 |