NPs Basic Information

Name
harzianone
Molecular Formula C20H30O
IUPAC Name*
4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-one
SMILES
CC1=C2C(=O)CC2(C)C2CC3CCC(C)C2(CC1)C3(C)C
InChI
InChI=1S/C20H30O/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-16(20)19(5)11-15(21)17(12)19/h13-14,16H,6-11H2,1-5H3/t13-,14+,16+,19+,20-/m1/s1
InChIKey
ACGJQDXMQVADJC-CJRNAPGESA-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: Ketones

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: 286.46 ALogp: 5.2
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 4
Heavy Atoms: 21 QED Weighted: 0.578

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.912 MDCK Permeability: 0.00001470
Pgp-inhibitor: 0.812 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.46
30% Bioavailability (F30%): 0.93

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.317 Plasma Protein Binding (PPB): 97.27%
Volume Distribution (VD): 1.014 Fu: 3.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.101 CYP1A2-substrate: 0.625
CYP2C19-inhibitor: 0.492 CYP2C19-substrate: 0.947
CYP2C9-inhibitor: 0.543 CYP2C9-substrate: 0.439
CYP2D6-inhibitor: 0.34 CYP2D6-substrate: 0.771
CYP3A4-inhibitor: 0.815 CYP3A4-substrate: 0.534

ADMET: Excretion

Clearance (CL): 17.686 Half-life (T1/2): 0.062

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.199
Drug-inuced Liver Injury (DILI): 0.11 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.068 Maximum Recommended Daily Dose: 0.658
Skin Sensitization: 0.172 Carcinogencity: 0.104
Eye Corrosion: 0.004 Eye Irritation: 0.17
Respiratory Toxicity: 0.962
*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.