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Name |
cis-3-Hexenyl benzoate
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Molecular Formula | C13H16O2 | |
IUPAC Name* |
[(Z)-hex-3-enyl] benzoate
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SMILES |
CC/C=C\CCOC(=O)C1=CC=CC=C1
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InChI |
InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
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InChIKey |
BCOXBEHFBZOJJZ-ARJAWSKDSA-N
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Synonyms |
cis-3-Hexenyl benzoate; 25152-85-6; (3Z)-Hex-3-en-1-yl benzoate; [(Z)-hex-3-enyl] benzoate; FEMA No. 3688; (Z)-Hex-3-en-1-yl benzoate; (Z)-3-Hexenyl benzoate; 3-Hexenyl benzoate, (Z)-; Benzoic Acid cis-3-Hexen-1-yl Ester; 3-Hexen-1-ol, 1-benzoate, (3Z)-; 3-Hexen-1-ol, benzoate, (Z)-; 3-Hexenyl benzoate, cis-; 3-Hexenyl benzoate, (3Z)-; (3Z)-3-Hexenyl benzoate; cis-3-Hexen-1-yl Benzoate; (z)-3-hexen-1-yl benzoate; BENZOIC ACID, 3-HEXENYL ESTER, (Z)-; (Z)-Hex-3-enyl benzoate; P4871S0YA9; [(E)-hex-3-enyl] benzoate; EINECS 246-669-4; UNII-P4871S0YA9; AI3-35958; 3Z-Hexenyl Benzoate; cis-Hexenyl-3-benzoate; 3-Hexen-1-ol benzoate; Hex-3(Z)-enyl benzoate; cis-3-HEXENYLBENZOATE; [(Z)-hex-3-enyl]benzoate; DSSTox_CID_27554; DSSTox_RID_82416; DSSTox_GSID_47554; Z-Hex-3-en-1-yl benzoate; SCHEMBL130434; (3Z)-3-Hexenyl benzoate #; (Z)-3-Hexen-1-ol benzoate; (Z)-3-Hexen-1-yl-benzoate; CHEMBL3182851; DTXSID3047554; BCOXBEHFBZOJJZ-ARJAWSKDSA-; FEMA 3688; Benzoic acid cis-3-hexenyl ester; 3-Hexenyl ester(Z)-Benzoic acid; CHEBI:156235; Benzoic acid (Z)-3-hexenyl ester; Benzoic acid cis-3-hexen-1-ylester; Tox21_302663; MFCD00036526; ZINC12402005; NCGC00256635-01; AS-60781; CAS-25152-85-6; B1039; A877690; cis-3-Hexenyl benzoate, >=97%, stabilized, FG; W-107261; Q27286127
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CAS | 25152-85-6 | |
PubChem CID | 5367706 | |
ChEMBL ID | CHEMBL3182851 |
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: | 204.26 | ALogp: | 4.0 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
Heavy Atoms: | 15 | QED Weighted: | 0.412 |
Caco-2 Permeability: | -4.605 | MDCK Permeability: | 0.00003160 |
Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.945 |
30% Bioavailability (F30%): | 0.998 |
Blood-Brain-Barrier Penetration (BBB): | 0.266 | Plasma Protein Binding (PPB): | 96.00% |
Volume Distribution (VD): | 1.207 | Fu: | 3.98% |
CYP1A2-inhibitor: | 0.979 | CYP1A2-substrate: | 0.825 |
CYP2C19-inhibitor: | 0.925 | CYP2C19-substrate: | 0.113 |
CYP2C9-inhibitor: | 0.486 | CYP2C9-substrate: | 0.682 |
CYP2D6-inhibitor: | 0.224 | CYP2D6-substrate: | 0.624 |
CYP3A4-inhibitor: | 0.199 | CYP3A4-substrate: | 0.188 |
Clearance (CL): | 9.451 | Half-life (T1/2): | 0.923 |
hERG Blockers: | 0.24 | Human Hepatotoxicity (H-HT): | 0.025 |
Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.011 |
Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.014 |
Skin Sensitization: | 0.883 | Carcinogencity: | 0.194 |
Eye Corrosion: | 0.059 | Eye Irritation: | 0.982 |
Respiratory Toxicity: | 0.151 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000175 | 0.609 | D0X9RY | 0.417 | ||||
ENC000176 | 0.577 | D0G1VX | 0.406 | ||||
ENC000637 | 0.519 | D0B7OD | 0.400 | ||||
ENC000174 | 0.511 | D01ZJK | 0.345 | ||||
ENC000597 | 0.455 | D0P2GK | 0.345 | ||||
ENC000192 | 0.447 | D0TZ1G | 0.343 | ||||
ENC001012 | 0.441 | D08MRN | 0.342 | ||||
ENC001616 | 0.429 | D00DZN | 0.333 | ||||
ENC000215 | 0.429 | D0Q8ZX | 0.333 | ||||
ENC000598 | 0.429 | D02YPG | 0.324 |