NPs Basic Information

Name
scleratioramine
Molecular Formula C21H26ClNO4
IUPAC Name*
[5-(aminomethylidene)-3-chloro-4-(5,7-dimethylnona-1,3,5-trienyl)-1-methyl-2,6-dioxocyclohex-3-en-1-yl]acetate
SMILES
CCC(C)C=C(C)C=CC=CC1=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C1=CN
InChI
InChI=1S/C21H26ClNO4/c1-6-13(2)11-14(3)9-7-8-10-16-17(12-23)19(25)21(5,27-15(4)24)20(26)18(16)22/h7-13H,6,23H2,1-5H3/b9-7+,10-8+,14-11+,17-12+/t13-,21+/m0/s1
InChIKey
ADTNRELSFSZDLC-DAKXTDTBSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: M-benzoquinones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 391.9 ALogp: 3.9
HBD: 1 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 86.5 Aromatic Rings: 1
Heavy Atoms: 27 QED Weighted: 0.31

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.698 MDCK Permeability: 0.00002280
Pgp-inhibitor: 0.434 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.878 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.401 Plasma Protein Binding (PPB): 92.82%
Volume Distribution (VD): 2.748 Fu: 6.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.095 CYP1A2-substrate: 0.099
CYP2C19-inhibitor: 0.116 CYP2C19-substrate: 0.906
CYP2C9-inhibitor: 0.235 CYP2C9-substrate: 0.054
CYP2D6-inhibitor: 0.073 CYP2D6-substrate: 0.395
CYP3A4-inhibitor: 0.726 CYP3A4-substrate: 0.745

ADMET: Excretion

Clearance (CL): 4.234 Half-life (T1/2): 0.805

ADMET: Toxicity

hERG Blockers: 0.171 Human Hepatotoxicity (H-HT): 0.284
Drug-inuced Liver Injury (DILI): 0.958 AMES Toxicity: 0.845
Rat Oral Acute Toxicity: 0.857 Maximum Recommended Daily Dose: 0.943
Skin Sensitization: 0.92 Carcinogencity: 0.487
Eye Corrosion: 0.003 Eye Irritation: 0.017
Respiratory Toxicity: 0.961
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.