Natural Product: ENC004910

NPs Basic Information

Download MOL File
Name
13β,14β-androstan-17-one
Molecular Formula C17H26O
IUPAC Name*
1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecahydrocyclopenta[a]phenanthren-17-one
SMILES
O=C1CCC2C1CCC1C3CCCCC3CCC21
InChI
InChI=1S/C17H26O/c18-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)17/h11-16H,1-10H2/t11-,12+,13?,14?,15-,16+/m1/s1
InChIKey
SCGILXXYXVPRAK-MREZPZHESA-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: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Oxosteroids
          • Direct Parent: Oxosteroids

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: 246.39 ALogp: 4.2
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 4
Heavy Atoms: 18 QED Weighted: 0.601

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.748 MDCK Permeability: 0.00003970
Pgp-inhibitor: 0.067 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.418
30% Bioavailability (F30%): 0.933

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.287 Plasma Protein Binding (PPB): 96.60%
Volume Distribution (VD): 1.503 Fu: 1.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.358 CYP1A2-substrate: 0.782
CYP2C19-inhibitor: 0.18 CYP2C19-substrate: 0.777
CYP2C9-inhibitor: 0.4 CYP2C9-substrate: 0.876
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.876
CYP3A4-inhibitor: 0.208 CYP3A4-substrate: 0.648

ADMET: Excretion

Clearance (CL): 17.129 Half-life (T1/2): 0.153

ADMET: Toxicity

hERG Blockers: 0.05 Human Hepatotoxicity (H-HT): 0.358
Drug-inuced Liver Injury (DILI): 0.798 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0.1 Maximum Recommended Daily Dose: 0.804
Skin Sensitization: 0.408 Carcinogencity: 0.079
Eye Corrosion: 0.007 Eye Irritation: 0.187
Respiratory Toxicity: 0.711
*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.