Natural Product: ENC001317

NPs Basic Information

Download MOL File
Name
3,3,4-Trimethyl-4-(4-methylphenyl)cyclopentanol
Molecular Formula C15H22O
IUPAC Name*
3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-ol
SMILES
CC1=CC=C(C=C1)C2(CC(CC2(C)C)O)C
InChI
InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8,13,16H,9-10H2,1-4H3
InChIKey
SRSPZMSNYAVIMD-UHFFFAOYSA-N
Synonyms
3,3,4-Trimethyl-4-(4-methylphenyl)cyclopentanol
CAS NA
PubChem CID 577188
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: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 218.33 ALogp: 3.9
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.749

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.486 MDCK Permeability: 0.00002330
Pgp-inhibitor: 0.61 Pgp-substrate: 0.703
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.019
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.518 Plasma Protein Binding (PPB): 92.72%
Volume Distribution (VD): 2.678 Fu: 10.76%

ADMET: Metabolism

CYP1A2-inhibitor: 0.132 CYP1A2-substrate: 0.878
CYP2C19-inhibitor: 0.477 CYP2C19-substrate: 0.934
CYP2C9-inhibitor: 0.272 CYP2C9-substrate: 0.718
CYP2D6-inhibitor: 0.042 CYP2D6-substrate: 0.737
CYP3A4-inhibitor: 0.38 CYP3A4-substrate: 0.635

ADMET: Excretion

Clearance (CL): 12.927 Half-life (T1/2): 0.13

ADMET: Toxicity

hERG Blockers: 0.07 Human Hepatotoxicity (H-HT): 0.077
Drug-inuced Liver Injury (DILI): 0.023 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.114
Skin Sensitization: 0.188 Carcinogencity: 0.158
Eye Corrosion: 0.275 Eye Irritation: 0.958
Respiratory Toxicity: 0.113
*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.