NPs Basic Information
|
Name |
harziandione 2
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol
|
|
| SMILES |
CC(C)=CCCC(C)(O)C1CC=C(CO)CC1
|
|
| InChI |
InChI=1S/C15H26O2/c1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14/h5-6,14,16-17H,4,7-11H2,1-3H3/t14-,15+/m0/s1
|
|
| InChIKey |
BVHMKADTAPKRMH-LSDHHAIUSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 238.37 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.352 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.952 |
| 30% Bioavailability (F30%): | 0.976 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.783 | Plasma Protein Binding (PPB): | 93.29% |
| Volume Distribution (VD): | 1.471 | Fu: | 5.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.104 | CYP1A2-substrate: | 0.165 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.681 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.355 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.06 | CYP3A4-substrate: | 0.164 |
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ADMET: Excretion
| Clearance (CL): | 12.677 | Half-life (T1/2): | 0.692 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.499 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.066 |
| Skin Sensitization: | 0.849 | Carcinogencity: | 0.604 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.074 |
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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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