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Name |
M-Cymene
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Molecular Formula | C10H14 | |
IUPAC Name* |
1-methyl-3-propan-2-ylbenzene
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SMILES |
CC1=CC(=CC=C1)C(C)C
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InChI |
InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
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InChIKey |
XCYJPXQACVEIOS-UHFFFAOYSA-N
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Synonyms |
M-CYMENE; 535-77-3; 1-Isopropyl-3-methylbenzene; 3-Isopropyltoluene; m-Isopropyltoluene; m-Cymol; m-Methylisopropylbenzene; 1-Methyl-3-isopropylbenzene; beta-Cymene; Benzene, 1-methyl-3-(1-methylethyl)-; 1-Methyl-3-(1-methylethyl)benzene; 1-methyl-3-propan-2-ylbenzene; meta-cymene; .beta.-Cymene; 3-Methyl-1-isopropylbenzene; NSC 73975; 10ZH8R921S; 1-Methyl-3-(1-methylethyl)-benzene; NSC-73975; HSDB 3428; EINECS 208-617-9; BRN 1851357; UNII-10ZH8R921S; 1-methyl-3-(propan-2-yl)benzene; m-cymene [UN2046] [Flammable liquid]; m-Cymene, 99%; 3-Methylisopropylbenzene; m-cymene [UN2046] [Flammable liquid]; M-CYMENE [HSDB]; CYMENE, M-; M-CYMENE [MI]; m-Mentha-1,3,5-triene; 4-05-00-01058 (Beilstein Handbook Reference); m-Cymene, analytical standard; 1-Methyl-3-isopropyl benzene; DTXSID2060206; NSC73975; ZINC1699438; MFCD00008891; 1-methyl-3-(1-methylethyl) benzene; AKOS005110997; 1-Methyl-3-(1-methylethyl)benzene, 9CI; C0798; CS-0331846; FT-0682671; T71023; Q27251197
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CAS | 535-77-3 | |
PubChem CID | 10812 | |
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: | 134.22 | ALogp: | 4.0 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 10 | QED Weighted: | 0.546 |
Caco-2 Permeability: | -4.31 | MDCK Permeability: | 0.00001960 |
Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.006 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.171 |
30% Bioavailability (F30%): | 0.943 |
Blood-Brain-Barrier Penetration (BBB): | 0.842 | Plasma Protein Binding (PPB): | 94.10% |
Volume Distribution (VD): | 2.531 | Fu: | 6.61% |
CYP1A2-inhibitor: | 0.936 | CYP1A2-substrate: | 0.934 |
CYP2C19-inhibitor: | 0.82 | CYP2C19-substrate: | 0.862 |
CYP2C9-inhibitor: | 0.499 | CYP2C9-substrate: | 0.459 |
CYP2D6-inhibitor: | 0.768 | CYP2D6-substrate: | 0.644 |
CYP3A4-inhibitor: | 0.129 | CYP3A4-substrate: | 0.48 |
Clearance (CL): | 7.461 | Half-life (T1/2): | 0.392 |
hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.051 |
Drug-inuced Liver Injury (DILI): | 0.145 | AMES Toxicity: | 0.015 |
Rat Oral Acute Toxicity: | 0.083 | Maximum Recommended Daily Dose: | 0.064 |
Skin Sensitization: | 0.149 | Carcinogencity: | 0.215 |
Eye Corrosion: | 0.963 | Eye Irritation: | 0.994 |
Respiratory Toxicity: | 0.034 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000199 | 0.543 | D06GIP | 0.474 | ||||
ENC000239 | 0.531 | D0EL2O | 0.386 | ||||
ENC000347 | 0.514 | D04EYC | 0.372 | ||||
ENC000191 | 0.486 | D0A3HB | 0.356 | ||||
ENC000413 | 0.486 | D0K4MH | 0.346 | ||||
ENC000365 | 0.459 | D0O6IU | 0.333 | ||||
ENC000414 | 0.444 | D0X0RI | 0.319 | ||||
ENC000471 | 0.439 | D0WY5Q | 0.316 | ||||
ENC000370 | 0.425 | D0S5LH | 0.311 | ||||
ENC000098 | 0.417 | D01PJR | 0.306 |