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Name |
(3R,4R)-3,4-dihydro-3,4,8-trihydroxy-1(2H)-napthalenone
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Molecular Formula | C10H10O4 | |
IUPAC Name* |
3,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
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SMILES |
O=C1CC(O)C(O)c2cccc(O)c21
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InChI |
InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10-/m1/s1
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InChIKey |
HPIFRXWPEZBFHJ-PSASIEDQSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 194.19 | ALogp: | 0.4 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.57 |
Caco-2 Permeability: | -4.995 | MDCK Permeability: | 0.00000755 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.573 | 20% Bioavailability (F20%): | 0.486 |
30% Bioavailability (F30%): | 0.984 |
Blood-Brain-Barrier Penetration (BBB): | 0.74 | Plasma Protein Binding (PPB): | 45.51% |
Volume Distribution (VD): | 1.207 | Fu: | 59.34% |
CYP1A2-inhibitor: | 0.115 | CYP1A2-substrate: | 0.115 |
CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.204 |
CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.749 |
CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.319 |
CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.169 |
Clearance (CL): | 8.188 | Half-life (T1/2): | 0.54 |
hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.047 |
Drug-inuced Liver Injury (DILI): | 0.508 | AMES Toxicity: | 0.43 |
Rat Oral Acute Toxicity: | 0.682 | Maximum Recommended Daily Dose: | 0.018 |
Skin Sensitization: | 0.239 | Carcinogencity: | 0.327 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.586 |
Respiratory Toxicity: | 0.333 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005843 | 1.000 | D07MGA | 0.286 | ||||
ENC005067 | 1.000 | D07HBX | 0.275 | ||||
ENC003267 | 1.000 | D0S0LZ | 0.271 | ||||
ENC002593 | 1.000 | D05SHK | 0.256 | ||||
ENC005104 | 0.727 | D0H6QU | 0.250 | ||||
ENC006108 | 0.652 | D08NQZ | 0.245 | ||||
ENC003216 | 0.592 | D0H1AR | 0.245 | ||||
ENC002936 | 0.592 | D0Z1FX | 0.244 | ||||
ENC005853 | 0.592 | D04QZD | 0.243 | ||||
ENC006107 | 0.592 | D01WJL | 0.241 |