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Name |
2-phenylacetamine
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Molecular Formula | C8H9NO | |
IUPAC Name* |
2-phenylacetamide
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|
SMILES |
NC(=O)Cc1ccccc1
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|
InChI |
InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
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|
InChIKey |
LSBDFXRDZJMBSC-UHFFFAOYSA-N
|
|
Synonyms |
NA
|
|
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 135.17 | ALogp: | 0.7 |
HBD: | 1 | HBA: | 1 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 43.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 10 | QED Weighted: | 0.648 |
Caco-2 Permeability: | -4.732 | MDCK Permeability: | 0.00008920 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.96 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.076 |
30% Bioavailability (F30%): | 0.013 |
Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 55.83% |
Volume Distribution (VD): | 0.672 | Fu: | 47.21% |
CYP1A2-inhibitor: | 0.286 | CYP1A2-substrate: | 0.111 |
CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.107 |
CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.191 |
CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.231 |
CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.236 |
Clearance (CL): | 9.825 | Half-life (T1/2): | 0.513 |
hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.158 |
Drug-inuced Liver Injury (DILI): | 0.777 | AMES Toxicity: | 0.468 |
Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.008 |
Skin Sensitization: | 0.409 | Carcinogencity: | 0.197 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.726 |
Respiratory Toxicity: | 0.015 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000219 | 1.000 | D07ONP | 0.641 | ||||
ENC000218 | 0.697 | D0R1CR | 0.564 | ||||
ENC000054 | 0.697 | D05OIS | 0.545 | ||||
ENC000208 | 0.639 | D05BMG | 0.514 | ||||
ENC000130 | 0.564 | D0T3LF | 0.514 | ||||
ENC000076 | 0.559 | D0P9AC | 0.500 | ||||
ENC000004 | 0.553 | D0P2GK | 0.500 | ||||
ENC000308 | 0.553 | D0U0RZ | 0.487 | ||||
ENC000205 | 0.545 | D00DZN | 0.477 | ||||
ENC000014 | 0.545 | D0X9RY | 0.472 |