NPs Basic Information
|
Name |
6-Oxocativic acid
|
| Molecular Formula | C20H32O3 | |
| IUPAC Name* |
(3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
|
|
| SMILES |
CC1=CC(=O)C2[C@@]([C@H]1CC[C@H](C)CC(=O)O)(CCCC2(C)C)C
|
|
| InChI |
InChI=1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/t13-,15-,18?,20+/m0/s1
|
|
| InChIKey |
JJGYRVZPUJUFTR-DRWSLCSESA-N
|
|
| Synonyms |
6-Oxocativic acid; MEGxp0_000174; ACon0_000172; ACon1_000274; CHEBI:182713; NCGC00180720-01; NCGC00180720-03; (3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid; NCGC00180720-03_C20H32O3_1-Naphthalenepentanoic acid, 1,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-4-oxo-, (betaS,1S,8aR)-
|
|
| CAS | NA | |
| PubChem CID | 23843920 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 320.5 | ALogp: | 4.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.753 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.318 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.13 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.809 |
| 30% Bioavailability (F30%): | 0.044 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.368 | Plasma Protein Binding (PPB): | 90.36% |
| Volume Distribution (VD): | 0.372 | Fu: | 6.09% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.228 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.804 |
| CYP2C9-inhibitor: | 0.317 | CYP2C9-substrate: | 0.981 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.131 |
| CYP3A4-inhibitor: | 0.049 | CYP3A4-substrate: | 0.118 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.724 | Half-life (T1/2): | 0.369 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.236 |
| Drug-inuced Liver Injury (DILI): | 0.318 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.176 | Maximum Recommended Daily Dose: | 0.129 |
| Skin Sensitization: | 0.765 | Carcinogencity: | 0.147 |
| Eye Corrosion: | 0.967 | Eye Irritation: | 0.256 |
| Respiratory Toxicity: | 0.956 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
Showing 1 to 10 of 10 entries