NPs Basic Information
|
Name |
Cyclosativene
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| Molecular Formula | C15H24 | |
| IUPAC Name* |
1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane
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|
| SMILES |
CC(C)C1CCC2(C3C1C4C2(C4C3)C)C
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|
| InChI |
InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3
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|
| InChIKey |
XBWACJDEQIZTPR-UHFFFAOYSA-N
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|
| Synonyms |
cyclosativene; (+)-Cyclosativene; 1,2-dimethyl-8-(propan-2-yl)tetracyclo[4.4.0.0?,?.0?,?]decane; 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,3a.beta.,4.alpha.,5.alpha.,7a.beta.,8S*)]-; 22469-52-9; FT-0701660; (1S,2S,3aR,4R,5S,7aS,8R)-5-Isopropyl-1,7a-dimethyloctahydro-1H-1,2,4-(epimethanetriyl)indene; 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, (1S,2S,3aR,4R,5S,7aS,8R)-; 1,2.alpha.,4-Methenoindan, 3a.beta.,4.beta.,5,6,7,7a-hexahydro-5.alpha.-isopropyl-1.beta.,7a.beta.-dimethyl-
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|
| CAS | NA | |
| PubChem CID | 519960 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 204.35 | ALogp: | 4.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 15 | QED Weighted: | 0.585 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.63 | MDCK Permeability: | 0.00006350 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.817 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.73 | Plasma Protein Binding (PPB): | 95.94% |
| Volume Distribution (VD): | 1.683 | Fu: | 3.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.229 | CYP1A2-substrate: | 0.738 |
| CYP2C19-inhibitor: | 0.196 | CYP2C19-substrate: | 0.955 |
| CYP2C9-inhibitor: | 0.252 | CYP2C9-substrate: | 0.303 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.351 |
| CYP3A4-inhibitor: | 0.163 | CYP3A4-substrate: | 0.597 |
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ADMET: Excretion
| Clearance (CL): | 20.258 | Half-life (T1/2): | 0.073 |
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ADMET: Toxicity
| hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.224 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.617 | Maximum Recommended Daily Dose: | 0.823 |
| Skin Sensitization: | 0.165 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.041 |
| Respiratory Toxicity: | 0.937 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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