NPs Basic Information
|
Name |
Neoisopulegol
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| Molecular Formula | C10H18O | |
| IUPAC Name* |
(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
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|
| SMILES |
C[C@@H]1CC[C@H]([C@H](C1)O)C(=C)C
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| InChI |
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1
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| InChIKey |
ZYTMANIQRDEHIO-UTLUCORTSA-N
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| Synonyms |
(+)-Neoisopulegol; Neoisopulegol; Neo-iso-pulegol; Isopulegol; (+/-)-Neoisopulegol; Neoisopulegol, (+)-; Neoisopulegol, (+/-)-; 77CPT33M99; B1A5V2613Y; p-Menth-8-en-3-ol, trans-1,3,trans-1,4-; p-Menth-8-en-3-ol, (1R,3S,4S)-(+)-; 29141-10-4; Neo-isopulegol; (1S,2S,5R)-5-Methyl-2-(1-methylethenyl)cyclohexanol; Rel-(1R,2R,5S)-5-methyl-2-(1-methylethenyl)cyclohexanol; Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2R,5S)-rel-; 20549-46-6; DSSTox_CID_27116; DSSTox_RID_82125; DSSTox_GSID_47116; UNII-77CPT33M99; UNII-B1A5V2613Y; SCHEMBL8632368; Tox21_302529; ZINC12153977; CAS-89-79-2; NCGC00256836-01; Q27896693; Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1S,2S,5R)-; Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1S-(1alpha,2alpha,5beta))-; CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHENYL)-, (1S-(1.ALPHA.,2.ALPHA.,5.BETA.))-
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|
| CAS | 20549-46-6 | |
| PubChem CID | 6553885 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 154.25 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.575 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.378 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.175 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.741 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.697 | Plasma Protein Binding (PPB): | 46.68% |
| Volume Distribution (VD): | 1.352 | Fu: | 52.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.46 | CYP1A2-substrate: | 0.773 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.848 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.606 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.573 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.227 |
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ADMET: Excretion
| Clearance (CL): | 12.612 | Half-life (T1/2): | 0.418 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.301 |
| Drug-inuced Liver Injury (DILI): | 0.175 | AMES Toxicity: | 0.099 |
| Rat Oral Acute Toxicity: | 0.463 | Maximum Recommended Daily Dose: | 0.116 |
| Skin Sensitization: | 0.712 | Carcinogencity: | 0.717 |
| Eye Corrosion: | 0.979 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.898 |
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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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