Natural Product: ENC000613

NPs Basic Information

Download MOL File
Name
6,6-Dimethylbicyclo[3.1.1]heptan-2-one
Molecular Formula C9H14O
IUPAC Name*
6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILES
CC1(C2CCC(=O)C1C2)C
InChI
InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3
InChIKey
XZFDKWMYCUEKSS-UHFFFAOYSA-N
Synonyms
6,6-Dimethylbicyclo[3.1.1]heptan-2-one; Nopinone; 24903-95-5; Nopinon; beta-Pinone; .beta.-Pinone; Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-; 2-Norpinanone, 6,6-dimethyl-; 6,6-Dimethylbicyclo(3.1.1)heptan-2-one; Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-; MFCD08447116; NSC-250997; EINECS 246-520-3; 6,6-dimethyl-bicyclo[3.1.1]heptan-2-one; NSC 135004; (1R)-(+)-Norinone; Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-, (1R)-; 2-Norpinanone,6-dimethyl-; SCHEMBL720591; DTXSID20865173; CHEBI:181453; NSC135004; NSC250997; AKOS004907716; NSC-135004; SB45077; LS-13665; SY211609; Bicyclo[3.1.1]heptan-2-one,6-dimethyl-; DB-013534; CS-0101275; FT-0639485; EN300-182727; A936770; (1R)-6,6-DIMETHYLDICYCLO[3.1.1]HEPTAN-2-ONE
CAS 24903-95-5
PubChem CID 32735
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Bicyclic monoterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 138.21 ALogp: 1.6
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 3
Heavy Atoms: 10 QED Weighted: 0.503

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.483 MDCK Permeability: 0.00002540
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.972 Plasma Protein Binding (PPB): 46.78%
Volume Distribution (VD): 0.882 Fu: 49.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.095 CYP1A2-substrate: 0.343
CYP2C19-inhibitor: 0.07 CYP2C19-substrate: 0.782
CYP2C9-inhibitor: 0.215 CYP2C9-substrate: 0.873
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.825
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 13.867 Half-life (T1/2): 0.471

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.168
Drug-inuced Liver Injury (DILI): 0.125 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.092 Maximum Recommended Daily Dose: 0.419
Skin Sensitization: 0.128 Carcinogencity: 0.047
Eye Corrosion: 0.912 Eye Irritation: 0.936
Respiratory Toxicity: 0.531
*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.