NPs Basic Information
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Name |
1H-Indene-1-methanol, acetate
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| Molecular Formula | C12H12O2 | |
| IUPAC Name* |
1H-inden-1-ylmethyl acetate
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|
| SMILES |
CC(=O)OCC1C=CC2=CC=CC=C12
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| InChI |
InChI=1S/C12H12O2/c1-9(13)14-8-11-7-6-10-4-2-3-5-12(10)11/h2-7,11H,8H2,1H3
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| InChIKey |
PLQXNZFNLFQNIV-UHFFFAOYSA-N
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| Synonyms |
1H-Indene-1-methanol acetate; 1H-Indene-1-methanol, acetate; SCHEMBL8066098; 1H-Inden-1-ylmethyl acetate #; 51926-98-8
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|
| CAS | NA | |
| PubChem CID | 581746 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 188.22 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.666 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.597 | MDCK Permeability: | 0.00003390 |
| Pgp-inhibitor: | 0.229 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 83.57% |
| Volume Distribution (VD): | 1.249 | Fu: | 23.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.74 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.485 | CYP2C19-substrate: | 0.84 |
| CYP2C9-inhibitor: | 0.105 | CYP2C9-substrate: | 0.454 |
| CYP2D6-inhibitor: | 0.084 | CYP2D6-substrate: | 0.815 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.555 |
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ADMET: Excretion
| Clearance (CL): | 4.149 | Half-life (T1/2): | 0.684 |
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ADMET: Toxicity
| hERG Blockers: | 0.063 | Human Hepatotoxicity (H-HT): | 0.27 |
| Drug-inuced Liver Injury (DILI): | 0.128 | AMES Toxicity: | 0.956 |
| Rat Oral Acute Toxicity: | 0.33 | Maximum Recommended Daily Dose: | 0.884 |
| Skin Sensitization: | 0.805 | Carcinogencity: | 0.733 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.36 |
| Respiratory Toxicity: | 0.55 |
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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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