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Name |
3-Methyltridecane
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Molecular Formula | C14H30 | |
IUPAC Name* |
3-methyltridecane
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SMILES |
CCCCCCCCCCC(C)CC
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InChI |
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3
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InChIKey |
NLHRRMKILFRDGV-UHFFFAOYSA-N
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Synonyms |
3-Methyltridecane; 6418-41-3; Tridecane, 3-methyl-; 3-methyl-tridecane; Tridecane, 3-methyI-; DTXSID70880750; LMFA11000408; AKOS006275657; DB-054623; FT-0636145
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CAS | 6418-41-3 | |
PubChem CID | 110848 | |
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: | 198.39 | ALogp: | 7.5 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
Heavy Atoms: | 14 | QED Weighted: | 0.392 |
Caco-2 Permeability: | -4.539 | MDCK Permeability: | 0.00000889 |
Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.657 |
30% Bioavailability (F30%): | 0.99 |
Blood-Brain-Barrier Penetration (BBB): | 0.299 | Plasma Protein Binding (PPB): | 97.80% |
Volume Distribution (VD): | 3.276 | Fu: | 1.77% |
CYP1A2-inhibitor: | 0.756 | CYP1A2-substrate: | 0.218 |
CYP2C19-inhibitor: | 0.496 | CYP2C19-substrate: | 0.26 |
CYP2C9-inhibitor: | 0.276 | CYP2C9-substrate: | 0.896 |
CYP2D6-inhibitor: | 0.171 | CYP2D6-substrate: | 0.053 |
CYP3A4-inhibitor: | 0.22 | CYP3A4-substrate: | 0.091 |
Clearance (CL): | 5.461 | Half-life (T1/2): | 0.093 |
hERG Blockers: | 0.104 | Human Hepatotoxicity (H-HT): | 0.011 |
Drug-inuced Liver Injury (DILI): | 0.144 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.028 |
Skin Sensitization: | 0.93 | Carcinogencity: | 0.043 |
Eye Corrosion: | 0.994 | Eye Irritation: | 0.959 |
Respiratory Toxicity: | 0.462 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000803 | 0.813 | D05ATI | 0.458 | ||||
ENC001596 | 0.773 | D0Z5SM | 0.409 | ||||
ENC000797 | 0.769 | D05QNO | 0.403 | ||||
ENC000809 | 0.765 | D0Y8DP | 0.379 | ||||
ENC000517 | 0.750 | D07ILQ | 0.375 | ||||
ENC000490 | 0.744 | D0P1RL | 0.358 | ||||
ENC000968 | 0.706 | D0G2KD | 0.347 | ||||
ENC001237 | 0.705 | D0O1PH | 0.346 | ||||
ENC001155 | 0.705 | D0XN8C | 0.342 | ||||
ENC000554 | 0.692 | D00AOJ | 0.342 |