NPs Basic Information

Name
Isovaleramide
Molecular Formula C5H11NO
IUPAC Name*
3-methylbutanamide
SMILES
CC(C)CC(=O)N
InChI
InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
InChIKey
SANOUVWGPVYVAV-UHFFFAOYSA-N
Synonyms
ISOVALERAMIDE; 3-Methylbutanamide; 541-46-8; Butanamide, 3-methyl-; 3-Methylbutyramide; Isopentanamide; Isovaleric amide; Isovaleric acid amide; Isovaleramide [USAN]; NFS1776; .beta.-Methylbutyramide; NSC-402555; 9CP4KB634M; NFS-1776; NPS-1776; Isovaleramide (USAN); beta-Methylbutyramide; NPS 1776; EINECS 208-781-1; NSC 402555; BRN 1740789; UNII-9CP4KB634M; 3-methylbutaneamide; ISOVALERAMIDE [MI]; SCHEMBL9641; CHEMBL171066; DTXSID3060249; HMS3264B03; HMS3652O16; HMS3885H05; Pharmakon1600-01506177; ZINC158116; TRIMETHYLENEDI(THIOTOSYLATE); BCP05941; HY-B1229; BDBM50224817; MFCD00014807; NSC402555; NSC760408; s4116; AKOS008937702; CCG-213627; CS-4876; NSC-760408; AS-14001; FT-0627531; SW220069-1; C75541; D04637; AB01563345_01; AB01563345_02; EN300-1232898; 541I468; A870532; J-512895; Q6086595; Z33546511; F1995-0350
CAS 541-46-8
PubChem CID 10930
ChEMBL ID CHEMBL171066
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty amides
          • Direct Parent: Fatty amides

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: 101.15 ALogp: 0.4
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 43.1 Aromatic Rings: 0
Heavy Atoms: 7 QED Weighted: 0.552

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.511 MDCK Permeability: 0.00009320
Pgp-inhibitor: 0 Pgp-substrate: 0.797
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.999 Plasma Protein Binding (PPB): 28.31%
Volume Distribution (VD): 0.978 Fu: 77.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.247 CYP1A2-substrate: 0.119
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.448
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.534
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.203
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.175

ADMET: Excretion

Clearance (CL): 9.237 Half-life (T1/2): 0.386

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.237
Drug-inuced Liver Injury (DILI): 0.058 AMES Toxicity: 0.042
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.218 Carcinogencity: 0.054
Eye Corrosion: 0.028 Eye Irritation: 0.949
Respiratory Toxicity: 0.021
*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.