NPs Basic Information
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Name |
(Z)-p-Menth-2-en-1-ol
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| Molecular Formula | C10H18O | |
| IUPAC Name* |
(1S,4S)-1-methyl-4-propan-2-ylcyclohex-2-en-1-ol
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|
| SMILES |
CC(C)[C@@H]1CC[C@](C=C1)(C)O
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| InChI |
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10+/m0/s1
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|
| InChIKey |
IZXYHAXVIZHGJV-VHSXEESVSA-N
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| Synonyms |
(Z)-p-Menth-2-en-1-ol; cis-2-Menthenol; cis-p-menth-2-en-1-ol; cis-2-p-Menthen-1-ol; 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, cis-; cis-p-Menth-2-ene-1-ol; cis-p-Mentha-2-en-1-ol; cis-para-Menth-2-en-1-ol; p-Menth-2-en-1-ol, cis; cis-para-Menth-2-ene-1-ol; Menth-2-en-1-ol (cis-p); Menth-2-en-1-ol, cis-para; (Z)-p-Mentha-2-en-1-ol; SCHEMBL8919384; (1R,4R)-4-Isopropyl-1-methylcyclohex-2-enol; 4-Isopropyl-1-methyl-2-cyclohexen-1-ol, cis-; 1-Methyl-4alpha-isopropyl-2-cyclohexen-1alpha-ol; cis-2-Cyclohexene-1-ol-1-methyl-4(1-methylethyl); Q67880197
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|
| CAS | NA | |
| PubChem CID | 13918681 | |
| 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: | 2.3 |
| 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: | -4.118 | MDCK Permeability: | 0.00003050 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.401 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.948 | Plasma Protein Binding (PPB): | 66.05% |
| Volume Distribution (VD): | 1.296 | Fu: | 32.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.174 | CYP1A2-substrate: | 0.655 |
| CYP2C19-inhibitor: | 0.097 | CYP2C19-substrate: | 0.834 |
| CYP2C9-inhibitor: | 0.056 | CYP2C9-substrate: | 0.092 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.087 |
| CYP3A4-inhibitor: | 0.688 | CYP3A4-substrate: | 0.527 |
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ADMET: Excretion
| Clearance (CL): | 11.665 | Half-life (T1/2): | 0.441 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.438 | Maximum Recommended Daily Dose: | 0.053 |
| Skin Sensitization: | 0.174 | Carcinogencity: | 0.436 |
| Eye Corrosion: | 0.956 | Eye Irritation: | 0.957 |
| Respiratory Toxicity: | 0.118 |
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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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