NPs Basic Information

Name
eucalactam B
Molecular Formula C25H43N3O8
IUPAC Name*
20-butan-2-yl-12,14-dihydroxy-9-(1-hydroxyethyl)-13,19-dimethyl-1-oxa-4,7,10-triazacycloicos-17-ene-2,5,8,11-tetrone
SMILES
CCC(C)C1OC(=O)CNC(=O)CNC(=O)C(C(C)O)NC(=O)C(C)C(O)CC(O)CCC=CC1C
InChI
InChI=1S/C25H43N3O8/c1-6-14(2)23-15(3)9-7-8-10-18(30)11-19(31)16(4)24(34)28-22(17(5)29)25(35)27-12-20(32)26-13-21(33)36-23/h7,9,14-19,22-23,29-31H,6,8,10-13H2,1-5H3,(H,26,32)(H,27,35)(H,28,34)/b9-7+/t14?,15?,16?,17-,18+,19+,22+,23?/m0/s1
InChIKey
GZYIEALVVYTAQB-QNXJUGBISA-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 acids and derivat
      • Class: Peptidomimetics
        • Subclass: Depsipeptides
          • Direct Parent: Cyclic depsipeptides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 513.63 ALogp: -0.2
HBD: 6 HBA: 8
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 174.3 Aromatic Rings: 1
Heavy Atoms: 36 QED Weighted: 0.229

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.727 MDCK Permeability: 0.00013233
Pgp-inhibitor: 0.003 Pgp-substrate: 0.982
Human Intestinal Absorption (HIA): 0.968 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.92

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.228 Plasma Protein Binding (PPB): 26.87%
Volume Distribution (VD): 0.361 Fu: 45.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.039
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.087
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.048
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.096
CYP3A4-inhibitor: 0.161 CYP3A4-substrate: 0.152

ADMET: Excretion

Clearance (CL): 2.986 Half-life (T1/2): 0.804

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.343
Drug-inuced Liver Injury (DILI): 0.016 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.162 Maximum Recommended Daily Dose: 0.078
Skin Sensitization: 0.04 Carcinogencity: 0.01
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.024
*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.