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Name |
2,3-Dimethyl-4-nitro-1-pyrrolidin-1-yl-butan-1-one
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Molecular Formula | C10H18N2O3 | |
IUPAC Name* |
2,3-dimethyl-4-nitro-1-pyrrolidin-1-ylbutan-1-one
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SMILES |
CC(C[N+](=O)[O-])C(C)C(=O)N1CCCC1
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InChI |
InChI=1S/C10H18N2O3/c1-8(7-12(14)15)9(2)10(13)11-5-3-4-6-11/h8-9H,3-7H2,1-2H3
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InChIKey |
AQEMMFZLIVVRAI-UHFFFAOYSA-N
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Synonyms |
2,3-Dimethyl-4-nitro-1-pyrrolidin-1-yl-butan-1-one; 1-(2,3-Dimethyl-4-nitrobutanoyl)pyrrolidine #
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CAS | NA | |
PubChem CID | 566666 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 214.26 | ALogp: | 1.3 |
HBD: | 0 | HBA: | 3 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 15 | QED Weighted: | 0.527 |
Caco-2 Permeability: | -4.536 | MDCK Permeability: | 0.00013033 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.02 |
30% Bioavailability (F30%): | 0.006 |
Blood-Brain-Barrier Penetration (BBB): | 0.987 | Plasma Protein Binding (PPB): | 61.43% |
Volume Distribution (VD): | 0.83 | Fu: | 37.36% |
CYP1A2-inhibitor: | 0.061 | CYP1A2-substrate: | 0.464 |
CYP2C19-inhibitor: | 0.174 | CYP2C19-substrate: | 0.838 |
CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.099 |
CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.319 |
CYP3A4-inhibitor: | 0.103 | CYP3A4-substrate: | 0.323 |
Clearance (CL): | 8.964 | Half-life (T1/2): | 0.723 |
hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.703 |
Drug-inuced Liver Injury (DILI): | 0.15 | AMES Toxicity: | 0.288 |
Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.082 |
Skin Sensitization: | 0.867 | Carcinogencity: | 0.363 |
Eye Corrosion: | 0.03 | Eye Irritation: | 0.566 |
Respiratory Toxicity: | 0.438 |